Program PWSCF v.6.5 starts on 15Jul2020 at 16:37:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors MPI processes distributed on 1 nodes R & G space division: proc/nbgrp/npool/nimage = 36 Reading input from pwscf.in Warning: card &CELL ignored Warning: card CELL_DYNAMICS='BFGS', ignored Warning: card PRESS=0.0, ignored Warning: card PRESS_CONV_THR=0.1D0 ignored Warning: card CELL_FACTOR=2 ignored Warning: card CELL_DOFREE='IBRAV' ignored Warning: card / ignored Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Si.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized file Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 438 438 109 116754 116754 14591 Max 439 439 110 116765 116765 14602 Sum 15785 15785 3945 4203311 4203311 525503 bravais-lattice index = 0 lattice parameter (alat) = 29.2324 a.u. unit-cell volume = 70443.9082 (a.u.)^3 number of atoms/cell = 273 number of atomic types = 3 number of electrons = 1002.00 number of Kohn-Sham states= 601 kinetic-energy cutoff = 58.0000 Ry charge density cutoff = 232.0000 Ry convergence threshold = 1.0E-11 mixing beta = 0.1000 number of iterations used = 8 plain mixing Exchange-correlation= SLA PW PBX PBC ( 1 4 3 4 0 0 0) celldm(1)= 29.232421 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.820000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 0.354610 ) PseudoPot. # 1 for Si read from file: /users/p1418/valdivia/q-e/pseudo//Si.pbe-n-kjpaw_psl.1.0.0.UPF MD5 check sum: c39c59da582df4a0d9f10159256ea34e Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1141 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/p1418/valdivia/q-e/pseudo//H.pbe-kjpaw_psl.1.0.0.UPF MD5 check sum: d81a744832360e4a8af0b0b5b123bc2a Pseudo is Projector augmented-wave, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.6.3MaX Shape of augmentation charge: PSQ Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/p1418/valdivia/q-e/pseudo//Mg.pbe-spnl-kjpaw_psl.1.0.0.UPF MD5 check sum: ba142c32d2f69e6aa577dfaf3e329490 Pseudo is Projector augmented-wave + core cor, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.6.3 Shape of augmentation charge: PSQ Using radial grid of 1129 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) H 1.00 1.00000 H ( 1.00) Mg 10.00 24.30500 Mg( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) Cartesian axes site n. atom positions (alat units) 1 H tau( 1) = ( 0.2500034 0.1757162 -0.0601106 ) 2 H tau( 2) = ( 0.7499966 0.8242838 -0.0601106 ) 3 H tau( 3) = ( 0.7499941 0.1757165 -0.0601109 ) 4 H tau( 4) = ( 0.2500059 0.8242835 -0.0601109 ) 5 H tau( 5) = ( 0.2500001 0.4257176 -0.0601136 ) 6 H tau( 6) = ( 0.7499999 0.5742824 -0.0601136 ) 7 H tau( 7) = ( 0.7499915 0.4257180 -0.0601141 ) 8 H tau( 8) = ( 0.2500085 0.5742820 -0.0601141 ) 9 H tau( 9) = ( 0.5000046 0.1757189 -0.0601157 ) 10 H tau( 10) = ( 0.4999954 0.8242811 -0.0601157 ) 11 H tau( 11) = ( 0.0000012 0.8242809 -0.0601159 ) 12 H tau( 12) = ( -0.0000012 0.1757191 -0.0601159 ) 13 H tau( 13) = ( 0.2500031 -0.0742805 -0.0601176 ) 14 H tau( 14) = ( 0.7499969 0.0742805 -0.0601176 ) 15 H tau( 15) = ( 0.7499935 -0.0742803 -0.0601178 ) 16 H tau( 16) = ( 0.2500065 0.0742803 -0.0601178 ) 17 H tau( 17) = ( 0.0000040 0.5742797 -0.0601187 ) 18 H tau( 18) = ( -0.0000040 0.4257203 -0.0601187 ) 19 H tau( 19) = ( 0.4999985 0.5742794 -0.0601191 ) 20 H tau( 20) = ( 0.5000015 0.4257206 -0.0601191 ) 21 H tau( 21) = ( 0.2499998 0.6757209 -0.0601206 ) 22 H tau( 22) = ( 0.7500002 0.3242791 -0.0601206 ) 23 H tau( 23) = ( 0.7499909 0.6757212 -0.0601210 ) 24 H tau( 24) = ( 0.2500091 0.3242788 -0.0601210 ) 25 H tau( 25) = ( 0.0000016 0.0742779 -0.0601225 ) 26 H tau( 26) = ( -0.0000016 -0.0742779 -0.0601225 ) 27 H tau( 27) = ( 0.5000041 -0.0742776 -0.0601230 ) 28 H tau( 28) = ( 0.4999959 0.0742776 -0.0601230 ) 29 H tau( 29) = ( 0.0000043 0.3242767 -0.0601254 ) 30 H tau( 30) = ( -0.0000043 0.6757233 -0.0601254 ) 31 H tau( 31) = ( 0.4999990 0.3242759 -0.0601263 ) 32 H tau( 32) = ( 0.5000010 0.6757241 -0.0601263 ) 33 Si tau( 33) = ( 0.0000000 0.0000000 0.0000000 ) 34 Si tau( 34) = ( 0.2500000 0.0000000 0.0000000 ) 35 Si tau( 35) = ( 0.0000000 0.2500000 0.0000000 ) 36 Si tau( 36) = ( 0.2500000 0.2500000 0.0000000 ) 37 Si tau( 37) = ( 0.5000000 0.0000000 0.0000000 ) 38 Si tau( 38) = ( 0.7500000 0.0000000 0.0000000 ) 39 Si tau( 39) = ( 0.5000000 0.2500000 0.0000000 ) 40 Si tau( 40) = ( 0.7500000 0.2500000 0.0000000 ) 41 Si tau( 41) = ( 0.0000000 0.5000000 0.0000000 ) 42 Si tau( 42) = ( 0.2500000 0.5000000 0.0000000 ) 43 Si tau( 43) = ( 0.0000000 0.7500000 0.0000000 ) 44 Si tau( 44) = ( 0.2500000 0.7500000 0.0000000 ) 45 Si tau( 45) = ( 0.5000000 0.5000000 0.0000000 ) 46 Si tau( 46) = ( 0.7500000 0.5000000 0.0000000 ) 47 Si tau( 47) = ( 0.5000000 0.7500000 0.0000000 ) 48 Si tau( 48) = ( 0.7500000 0.7500000 0.0000000 ) 49 Si tau( 49) = ( 0.1250000 0.0000000 0.0883880 ) 50 Si tau( 50) = ( 0.3750000 0.0000000 0.0883880 ) 51 Si tau( 51) = ( 0.1250000 0.2500000 0.0883880 ) 52 Si tau( 52) = ( 0.3750000 0.2500000 0.0883880 ) 53 Si tau( 53) = ( 0.6250000 0.0000000 0.0883880 ) 54 Si tau( 54) = ( 0.8750000 0.0000000 0.0883880 ) 55 Si tau( 55) = ( 0.6250000 0.2500000 0.0883880 ) 56 Si tau( 56) = ( 0.8750000 0.2500000 0.0883880 ) 57 Si tau( 57) = ( 0.1250000 0.5000000 0.0883880 ) 58 Si tau( 58) = ( 0.3750000 0.5000000 0.0883880 ) 59 Si tau( 59) = ( 0.1250000 0.7500000 0.0883880 ) 60 Si tau( 60) = ( 0.3750000 0.7500000 0.0883880 ) 61 Si tau( 61) = ( 0.6250000 0.5000000 0.0883880 ) 62 Si tau( 62) = ( 0.8750000 0.5000000 0.0883880 ) 63 Si tau( 63) = ( 0.6250000 0.7500000 0.0883880 ) 64 Si tau( 64) = ( 0.8750000 0.7500000 0.0883880 ) 65 Si tau( 65) = ( 0.3751262 0.3750109 0.1760536 ) 66 Si tau( 66) = ( 0.1248889 0.1249941 0.1760542 ) 67 Si tau( 67) = ( 0.3751252 0.8749996 0.1760578 ) 68 Si tau( 68) = ( 0.1248885 0.6250027 0.1760620 ) 69 Si tau( 69) = ( 0.3750940 0.1249951 0.1760651 ) 70 Si tau( 70) = ( 0.1249216 0.3750095 0.1760660 ) 71 Si tau( 71) = ( 0.1249213 0.8750002 0.1760759 ) 72 Si tau( 72) = ( 0.3750932 0.6250022 0.1760782 ) 73 Si tau( 73) = ( 0.6248782 0.3750117 0.1760882 ) 74 Si tau( 74) = ( 0.8751359 0.1249930 0.1760891 ) 75 Si tau( 75) = ( 0.6248903 0.8750048 0.1761045 ) 76 Si tau( 76) = ( 0.8751219 0.6249968 0.1761094 ) 77 Si tau( 77) = ( 0.6248895 0.1249930 0.1761254 ) 78 Si tau( 78) = ( 0.8751258 0.3750121 0.1761260 ) 79 Si tau( 79) = ( 0.8751222 0.8750052 0.1761397 ) 80 Si tau( 80) = ( 0.6248917 0.6249967 0.1761427 ) 81 Si tau( 81) = ( 0.2499762 0.1249987 0.2636049 ) 82 Si tau( 82) = ( 0.2500418 0.3750224 0.2636052 ) 83 Si tau( 83) = ( 0.2500437 0.8750053 0.2636228 ) 84 Si tau( 84) = ( 0.2499733 0.6250080 0.2636274 ) 85 Si tau( 85) = ( 0.7499710 0.3750382 0.2636797 ) 86 Si tau( 86) = ( 0.7500449 0.1249848 0.2636814 ) 87 Si tau( 87) = ( 0.7499808 0.8750203 0.2637288 ) 88 Si tau( 88) = ( 0.7500333 0.6249906 0.2637370 ) 89 Si tau( 89) = ( 0.4999749 0.3750329 0.2642351 ) 90 Si tau( 90) = ( 0.0000410 0.1249906 0.2642369 ) 91 Si tau( 91) = ( 0.4999763 0.8750005 0.2642446 ) 92 Si tau( 92) = ( 0.4999432 0.1249937 0.2642507 ) 93 Si tau( 93) = ( 0.0000383 0.6250135 0.2642522 ) 94 Si tau( 94) = ( 0.0000739 0.3750300 0.2642525 ) 95 Si tau( 95) = ( 0.0000703 0.8750019 0.2642750 ) 96 Si tau( 96) = ( 0.4999454 0.6250130 0.2642784 ) 97 Si tau( 97) = ( 0.2500113 0.2500127 0.3513065 ) 98 Si tau( 98) = ( 0.2500133 0.0000078 0.3513621 ) 99 Si tau( 99) = ( 0.2500046 0.5000092 0.3513718 ) 100 Si tau( 100) = ( 0.2500111 0.7500089 0.3513724 ) 101 Si tau( 101) = ( 0.7500087 0.2500153 0.3513867 ) 102 Si tau( 102) = ( 0.7500071 0.7500090 0.3515010 ) 103 Si tau( 103) = ( 0.7500158 0.0000255 0.3515367 ) 104 Si tau( 104) = ( 0.7499979 0.4999875 0.3515507 ) 105 Si tau( 105) = ( 0.4999045 0.2500244 0.3522609 ) 106 Si tau( 106) = ( 0.0001137 0.2500043 0.3522646 ) 107 Si tau( 107) = ( 0.4999098 -0.0000133 0.3523255 ) 108 Si tau( 108) = ( 0.0001062 0.5000309 0.3523408 ) 109 Si tau( 109) = ( 0.0001013 0.0000082 0.3523437 ) 110 Si tau( 110) = ( 0.4999258 0.7500222 0.3523465 ) 111 Si tau( 111) = ( 0.0000918 0.7499978 0.3523497 ) 112 Si tau( 112) = ( 0.4999140 0.5000107 0.3523501 ) 113 Si tau( 113) = ( 0.6254034 0.2499664 0.4396419 ) 114 Si tau( 114) = ( 0.8746104 0.2500663 0.4396470 ) 115 Si tau( 115) = ( 0.1256137 0.2500331 0.4397553 ) 116 Si tau( 116) = ( 0.3744084 0.2499972 0.4397563 ) 117 Si tau( 117) = ( 0.6253682 0.0000563 0.4397989 ) 118 Si tau( 118) = ( 0.6254077 0.7499761 0.4398018 ) 119 Si tau( 119) = ( 0.8746048 0.7500455 0.4398028 ) 120 Si tau( 120) = ( 0.8746441 0.4999557 0.4398170 ) 121 Si tau( 121) = ( 0.1256153 0.0000059 0.4398356 ) 122 Si tau( 122) = ( 0.8746445 -0.0000279 0.4398361 ) 123 Si tau( 123) = ( 0.3744109 0.0000305 0.4398388 ) 124 Si tau( 124) = ( 0.1256065 0.7500266 0.4398442 ) 125 Si tau( 125) = ( 0.3744151 0.7499955 0.4398454 ) 126 Si tau( 126) = ( 0.3744023 0.5000132 0.4398463 ) 127 Si tau( 127) = ( 0.6253644 0.5000433 0.4398481 ) 128 Si tau( 128) = ( 0.1256082 0.4999882 0.4398524 ) 129 Si tau( 129) = ( 0.8744520 0.1251188 0.5275125 ) 130 Si tau( 130) = ( 0.6255395 0.3748993 0.5275313 ) 131 Si tau( 131) = ( 0.6255877 0.8750080 0.5276136 ) 132 Si tau( 132) = ( 0.8744126 0.6250132 0.5276168 ) 133 Si tau( 133) = ( 0.1260301 0.1250611 0.5276551 ) 134 Si tau( 134) = ( 0.3739841 0.3749608 0.5276724 ) 135 Si tau( 135) = ( 0.6254571 0.1250891 0.5276886 ) 136 Si tau( 136) = ( 0.3740088 0.8750111 0.5277190 ) 137 Si tau( 137) = ( 0.1260074 0.6250141 0.5277226 ) 138 Si tau( 138) = ( 0.8745461 0.3749286 0.5277255 ) 139 Si tau( 139) = ( 0.3742701 0.1250547 0.5277440 ) 140 Si tau( 140) = ( 0.1257470 0.3749642 0.5277623 ) 141 Si tau( 141) = ( 0.1257421 0.8750176 0.5277984 ) 142 Si tau( 142) = ( 0.3742729 0.6250051 0.5278015 ) 143 Si tau( 143) = ( 0.6255284 0.6250407 0.5278300 ) 144 Si tau( 144) = ( 0.8744734 0.8749811 0.5278317 ) 145 Si tau( 145) = ( 0.0002891 0.1251930 0.6138489 ) 146 Si tau( 146) = ( 0.4997082 0.3748067 0.6138874 ) 147 Si tau( 147) = ( 0.0002578 0.6249820 0.6139299 ) 148 Si tau( 148) = ( 0.4997466 0.8750264 0.6139389 ) 149 Si tau( 149) = ( 0.4997893 0.1251335 0.6144311 ) 150 Si tau( 150) = ( 0.0002289 0.3748678 0.6144586 ) 151 Si tau( 151) = ( 0.0001962 0.8750177 0.6144778 ) 152 Si tau( 152) = ( 0.4998118 0.6249886 0.6144847 ) 153 Si tau( 153) = ( 0.7499770 0.1250425 0.6166463 ) 154 Si tau( 154) = ( 0.7500012 0.3749743 0.6166723 ) 155 Si tau( 155) = ( 0.7500183 0.6250147 0.6169357 ) 156 Si tau( 156) = ( 0.7499722 0.8750057 0.6169357 ) 157 Si tau( 157) = ( 0.2501885 0.1250999 0.6173872 ) 158 Si tau( 158) = ( 0.2498270 0.3749105 0.6174082 ) 159 Si tau( 159) = ( 0.2498384 0.8750383 0.6174509 ) 160 Si tau( 160) = ( 0.2501768 0.6249803 0.6174550 ) 161 Si tau( 161) = ( 0.0001963 0.0004953 0.7013080 ) 162 Si tau( 162) = ( 0.4997961 0.4995187 0.7013335 ) 163 Si tau( 163) = ( 0.4997373 -0.0001699 0.7013815 ) 164 Si tau( 164) = ( 0.0002690 0.5001898 0.7013907 ) 165 Si tau( 165) = ( 0.0003641 0.7496845 0.7015610 ) 166 Si tau( 166) = ( 0.4996215 0.7503155 0.7015686 ) 167 Si tau( 167) = ( 0.0005379 0.2496996 0.7017790 ) 168 Si tau( 168) = ( 0.4994429 0.2502649 0.7017863 ) 169 Si tau( 169) = ( 0.7499665 0.2499960 0.7050628 ) 170 Si tau( 170) = ( 0.7499575 0.0001592 0.7051750 ) 171 Si tau( 171) = ( 0.7500029 0.4998708 0.7051890 ) 172 Si tau( 172) = ( 0.7499818 0.7500088 0.7054665 ) 173 Si tau( 173) = ( 0.2499991 0.0001186 0.7059867 ) 174 Si tau( 174) = ( 0.2500085 0.4999008 0.7059978 ) 175 Si tau( 175) = ( 0.2500021 0.7500092 0.7060944 ) 176 Si tau( 176) = ( 0.2500028 0.2499937 0.7061830 ) 177 Si tau( 177) = ( 0.8771404 0.2497315 0.7906957 ) 178 Si tau( 178) = ( 0.6228015 0.2502470 0.7907401 ) 179 Si tau( 179) = ( 0.8771679 0.0006345 0.7907537 ) 180 Si tau( 180) = ( 0.8771965 0.5001189 0.7907624 ) 181 Si tau( 181) = ( 0.6227779 -0.0001067 0.7907883 ) 182 Si tau( 182) = ( 0.6228003 0.4993955 0.7908068 ) 183 Si tau( 183) = ( 0.8773348 0.7497931 0.7910004 ) 184 Si tau( 184) = ( 0.6226314 0.7502187 0.7910240 ) 185 Si tau( 185) = ( 0.1227325 0.0007262 0.7916601 ) 186 Si tau( 186) = ( 0.3772586 0.4992675 0.7916898 ) 187 Si tau( 187) = ( 0.3771869 -0.0000502 0.7917850 ) 188 Si tau( 188) = ( 0.1228220 0.5000550 0.7918014 ) 189 Si tau( 189) = ( 0.1229462 0.7496264 0.7920615 ) 190 Si tau( 190) = ( 0.3770444 0.7503505 0.7920781 ) 191 Si tau( 191) = ( 0.1231710 0.2496505 0.7924469 ) 192 Si tau( 192) = ( 0.3768199 0.2502693 0.7924685 ) 193 Si tau( 193) = ( 0.8785579 0.8754028 0.8778770 ) 194 Si tau( 194) = ( 0.8785732 0.3748213 0.8779325 ) 195 Si tau( 195) = ( 0.6213670 0.6246338 0.8779452 ) 196 Si tau( 196) = ( 0.6213406 0.1251560 0.8780086 ) 197 Si tau( 197) = ( 0.1222485 0.8754773 0.8788539 ) 198 Si tau( 198) = ( 0.3777080 0.6245069 0.8789116 ) 199 Si tau( 199) = ( 0.8779194 0.6248258 0.8789195 ) 200 Si tau( 200) = ( 0.6220258 0.8751795 0.8789479 ) 201 Si tau( 201) = ( 0.8778889 0.1252580 0.8791594 ) 202 Si tau( 202) = ( 0.6220449 0.3747381 0.8791785 ) 203 Si tau( 203) = ( 0.1225451 0.3751152 0.8798127 ) 204 Si tau( 204) = ( 0.3773990 0.1248160 0.8798971 ) 205 Si tau( 205) = ( 0.3785400 0.8753717 0.8801642 ) 206 Si tau( 206) = ( 0.1214722 0.6246362 0.8802076 ) 207 Si tau( 207) = ( 0.3781877 0.3750925 0.8808772 ) 208 Si tau( 208) = ( 0.1218146 0.1248422 0.8809166 ) 209 Si tau( 209) = ( 0.7507991 0.8750972 0.9590500 ) 210 Si tau( 210) = ( 0.7491577 0.6248673 0.9590568 ) 211 Si tau( 211) = ( 0.7509097 0.3747794 0.9592312 ) 212 Si tau( 212) = ( 0.7490351 0.1251615 0.9592521 ) 213 Si tau( 213) = ( 0.2499441 0.8762770 0.9608302 ) 214 Si tau( 214) = ( 0.2500331 0.6236259 0.9609616 ) 215 Si tau( 215) = ( 0.2500458 0.3751758 0.9625083 ) 216 Si tau( 216) = ( 0.2499146 0.1245704 0.9626599 ) 217 Si tau( 217) = ( -0.0000477 0.8757746 0.9724578 ) 218 Si tau( 218) = ( 0.4999621 0.6242490 0.9725626 ) 219 Si tau( 219) = ( -0.0002865 0.3745338 0.9726823 ) 220 Si tau( 220) = ( 0.5001946 0.1253838 0.9728122 ) 221 Si tau( 221) = ( -0.0008720 0.6244001 0.9745967 ) 222 Si tau( 222) = ( 0.5008164 0.8755641 0.9746552 ) 223 Si tau( 223) = ( -0.0008262 0.1254763 0.9748830 ) 224 Si tau( 224) = ( 0.5007637 0.3745019 0.9749237 ) 225 Si tau( 225) = ( 0.2500166 0.7500098 1.0428667 ) 226 Si tau( 226) = ( 0.7499699 0.7499830 1.0446142 ) 227 Si tau( 227) = ( 0.7501036 0.4998980 1.0447980 ) 228 Si tau( 228) = ( 0.7497812 0.0000461 1.0448223 ) 229 Si tau( 229) = ( 0.7499769 0.2499780 1.0454048 ) 230 Si tau( 230) = ( 0.2499791 0.2499239 1.0480613 ) 231 Si tau( 231) = ( 0.2496698 0.4999841 1.0482591 ) 232 Si tau( 232) = ( 0.2502119 -0.0003332 1.0483862 ) 233 Si tau( 233) = ( -0.0023214 0.7509164 1.0626086 ) 234 Si tau( 234) = ( 0.5021235 0.7491080 1.0627643 ) 235 Si tau( 235) = ( -0.0009532 0.4985602 1.0639666 ) 236 Si tau( 236) = ( 0.5008057 0.0013320 1.0641419 ) 237 Si tau( 237) = ( -0.0018567 -0.0001011 1.0642169 ) 238 Si tau( 238) = ( 0.5016976 0.5000819 1.0642817 ) 239 Si tau( 239) = ( -0.0002400 0.2508532 1.0649034 ) 240 Si tau( 240) = ( 0.5001707 0.2491197 1.0649567 ) 241 Si tau( 241) = ( 0.1310557 0.7557950 1.1389652 ) 242 Si tau( 242) = ( 0.3687631 0.7443178 1.1393277 ) 243 Si tau( 243) = ( 0.8673434 0.4918948 1.1442788 ) 244 Si tau( 244) = ( 0.6325679 0.0081282 1.1443734 ) 245 Si tau( 245) = ( 0.6329467 0.7419063 1.1444553 ) 246 Si tau( 246) = ( 0.8669818 0.7581804 1.1444651 ) 247 Si tau( 247) = ( 0.8666778 -0.0075134 1.1445202 ) 248 Si tau( 248) = ( 0.6332129 0.5075534 1.1445245 ) 249 Si tau( 249) = ( 0.1298787 0.0014246 1.1445915 ) 250 Si tau( 250) = ( 0.3698905 0.4985466 1.1446203 ) 251 Si tau( 251) = ( 0.8676049 0.2581428 1.1447510 ) 252 Si tau( 252) = ( 0.6323537 0.2419062 1.1447599 ) 253 Si tau( 253) = ( 0.1297684 0.4891322 1.1453074 ) 254 Si tau( 254) = ( 0.3700208 0.0104959 1.1455308 ) 255 Si tau( 255) = ( 0.1310613 0.2589404 1.1458107 ) 256 Si tau( 256) = ( 0.3688646 0.2409793 1.1458615 ) 257 Si tau( 257) = ( 0.1856512 0.6225848 1.1765761 ) 258 Si tau( 258) = ( 0.3141218 0.8771595 1.1777089 ) 259 Si tau( 259) = ( 0.1914294 0.1295663 1.1873212 ) 260 Si tau( 260) = ( 0.3084710 0.3703633 1.1873466 ) 261 Si tau( 261) = ( 0.8100082 0.6249323 1.1888581 ) 262 Si tau( 262) = ( 0.6899746 0.8751309 1.1889281 ) 263 Si tau( 263) = ( 0.6902406 0.3745413 1.1894373 ) 264 Si tau( 264) = ( 0.8097060 0.1255258 1.1894385 ) 265 Si tau( 265) = ( 0.3304435 0.6225576 1.2295735 ) 266 Si tau( 266) = ( 0.1691023 0.8775080 1.2296474 ) 267 Si tau( 267) = ( 0.6674566 0.6248202 1.2390926 ) 268 Si tau( 268) = ( 0.8325457 0.8752448 1.2391641 ) 269 Si tau( 269) = ( 0.8328083 0.3751457 1.2392885 ) 270 Si tau( 270) = ( 0.6671480 0.1249208 1.2393210 ) 271 Si tau( 271) = ( 0.3330927 0.1254015 1.2420032 ) 272 Si tau( 272) = ( 0.1667910 0.3744640 1.2420037 ) 273 Mg tau( 273) = ( 0.2471198 0.7485485 1.3027022 ) Crystallographic axes site n. atom positions (cryst. coord.) 1 H tau( 1) = ( 0.2500034 0.1757162 -0.0213158 ) 2 H tau( 2) = ( 0.7499966 0.8242838 -0.0213158 ) 3 H tau( 3) = ( 0.7499941 0.1757165 -0.0213159 ) 4 H tau( 4) = ( 0.2500059 0.8242835 -0.0213159 ) 5 H tau( 5) = ( 0.2500001 0.4257176 -0.0213169 ) 6 H tau( 6) = ( 0.7499999 0.5742824 -0.0213169 ) 7 H tau( 7) = ( 0.7499915 0.4257180 -0.0213171 ) 8 H tau( 8) = ( 0.2500085 0.5742820 -0.0213171 ) 9 H tau( 9) = ( 0.5000046 0.1757189 -0.0213176 ) 10 H tau( 10) = ( 0.4999954 0.8242811 -0.0213176 ) 11 H tau( 11) = ( 0.0000012 0.8242809 -0.0213177 ) 12 H tau( 12) = ( -0.0000012 0.1757191 -0.0213177 ) 13 H tau( 13) = ( 0.2500031 -0.0742805 -0.0213183 ) 14 H tau( 14) = ( 0.7499969 0.0742805 -0.0213183 ) 15 H tau( 15) = ( 0.7499935 -0.0742803 -0.0213184 ) 16 H tau( 16) = ( 0.2500065 0.0742803 -0.0213184 ) 17 H tau( 17) = ( 0.0000040 0.5742797 -0.0213187 ) 18 H tau( 18) = ( -0.0000040 0.4257203 -0.0213187 ) 19 H tau( 19) = ( 0.4999985 0.5742794 -0.0213188 ) 20 H tau( 20) = ( 0.5000015 0.4257206 -0.0213188 ) 21 H tau( 21) = ( 0.2499998 0.6757209 -0.0213194 ) 22 H tau( 22) = ( 0.7500002 0.3242791 -0.0213194 ) 23 H tau( 23) = ( 0.7499909 0.6757212 -0.0213195 ) 24 H tau( 24) = ( 0.2500091 0.3242788 -0.0213195 ) 25 H tau( 25) = ( 0.0000016 0.0742779 -0.0213200 ) 26 H tau( 26) = ( -0.0000016 -0.0742779 -0.0213200 ) 27 H tau( 27) = ( 0.5000041 -0.0742776 -0.0213202 ) 28 H tau( 28) = ( 0.4999959 0.0742776 -0.0213202 ) 29 H tau( 29) = ( 0.0000043 0.3242767 -0.0213210 ) 30 H tau( 30) = ( -0.0000043 0.6757233 -0.0213210 ) 31 H tau( 31) = ( 0.4999990 0.3242759 -0.0213214 ) 32 H tau( 32) = ( 0.5000010 0.6757241 -0.0213214 ) 33 Si tau( 33) = ( 0.0000000 0.0000000 0.0000000 ) 34 Si tau( 34) = ( 0.2500000 0.0000000 0.0000000 ) 35 Si tau( 35) = ( 0.0000000 0.2500000 0.0000000 ) 36 Si tau( 36) = ( 0.2500000 0.2500000 0.0000000 ) 37 Si tau( 37) = ( 0.5000000 0.0000000 0.0000000 ) 38 Si tau( 38) = ( 0.7500000 0.0000000 0.0000000 ) 39 Si tau( 39) = ( 0.5000000 0.2500000 0.0000000 ) 40 Si tau( 40) = ( 0.7500000 0.2500000 0.0000000 ) 41 Si tau( 41) = ( 0.0000000 0.5000000 0.0000000 ) 42 Si tau( 42) = ( 0.2500000 0.5000000 0.0000000 ) 43 Si tau( 43) = ( 0.0000000 0.7500000 0.0000000 ) 44 Si tau( 44) = ( 0.2500000 0.7500000 0.0000000 ) 45 Si tau( 45) = ( 0.5000000 0.5000000 0.0000000 ) 46 Si tau( 46) = ( 0.7500000 0.5000000 0.0000000 ) 47 Si tau( 47) = ( 0.5000000 0.7500000 0.0000000 ) 48 Si tau( 48) = ( 0.7500000 0.7500000 0.0000000 ) 49 Si tau( 49) = ( 0.1250000 0.0000000 0.0313433 ) 50 Si tau( 50) = ( 0.3750000 0.0000000 0.0313433 ) 51 Si tau( 51) = ( 0.1250000 0.2500000 0.0313433 ) 52 Si tau( 52) = ( 0.3750000 0.2500000 0.0313433 ) 53 Si tau( 53) = ( 0.6250000 0.0000000 0.0313433 ) 54 Si tau( 54) = ( 0.8750000 0.0000000 0.0313433 ) 55 Si tau( 55) = ( 0.6250000 0.2500000 0.0313433 ) 56 Si tau( 56) = ( 0.8750000 0.2500000 0.0313433 ) 57 Si tau( 57) = ( 0.1250000 0.5000000 0.0313433 ) 58 Si tau( 58) = ( 0.3750000 0.5000000 0.0313433 ) 59 Si tau( 59) = ( 0.1250000 0.7500000 0.0313433 ) 60 Si tau( 60) = ( 0.3750000 0.7500000 0.0313433 ) 61 Si tau( 61) = ( 0.6250000 0.5000000 0.0313433 ) 62 Si tau( 62) = ( 0.8750000 0.5000000 0.0313433 ) 63 Si tau( 63) = ( 0.6250000 0.7500000 0.0313433 ) 64 Si tau( 64) = ( 0.8750000 0.7500000 0.0313433 ) 65 Si tau( 65) = ( 0.3751262 0.3750109 0.0624304 ) 66 Si tau( 66) = ( 0.1248889 0.1249941 0.0624306 ) 67 Si tau( 67) = ( 0.3751252 0.8749996 0.0624319 ) 68 Si tau( 68) = ( 0.1248885 0.6250027 0.0624333 ) 69 Si tau( 69) = ( 0.3750940 0.1249951 0.0624344 ) 70 Si tau( 70) = ( 0.1249216 0.3750095 0.0624348 ) 71 Si tau( 71) = ( 0.1249213 0.8750002 0.0624382 ) 72 Si tau( 72) = ( 0.3750932 0.6250022 0.0624391 ) 73 Si tau( 73) = ( 0.6248782 0.3750117 0.0624426 ) 74 Si tau( 74) = ( 0.8751359 0.1249930 0.0624429 ) 75 Si tau( 75) = ( 0.6248903 0.8750048 0.0624484 ) 76 Si tau( 76) = ( 0.8751219 0.6249968 0.0624502 ) 77 Si tau( 77) = ( 0.6248895 0.1249930 0.0624558 ) 78 Si tau( 78) = ( 0.8751258 0.3750121 0.0624560 ) 79 Si tau( 79) = ( 0.8751222 0.8750052 0.0624609 ) 80 Si tau( 80) = ( 0.6248917 0.6249967 0.0624620 ) 81 Si tau( 81) = ( 0.2499762 0.1249987 0.0934769 ) 82 Si tau( 82) = ( 0.2500418 0.3750224 0.0934770 ) 83 Si tau( 83) = ( 0.2500437 0.8750053 0.0934833 ) 84 Si tau( 84) = ( 0.2499733 0.6250080 0.0934849 ) 85 Si tau( 85) = ( 0.7499710 0.3750382 0.0935034 ) 86 Si tau( 86) = ( 0.7500449 0.1249848 0.0935040 ) 87 Si tau( 87) = ( 0.7499808 0.8750203 0.0935209 ) 88 Si tau( 88) = ( 0.7500333 0.6249906 0.0935238 ) 89 Si tau( 89) = ( 0.4999749 0.3750329 0.0937004 ) 90 Si tau( 90) = ( 0.0000410 0.1249906 0.0937010 ) 91 Si tau( 91) = ( 0.4999763 0.8750005 0.0937038 ) 92 Si tau( 92) = ( 0.4999432 0.1249937 0.0937059 ) 93 Si tau( 93) = ( 0.0000383 0.6250135 0.0937065 ) 94 Si tau( 94) = ( 0.0000739 0.3750300 0.0937066 ) 95 Si tau( 95) = ( 0.0000703 0.8750019 0.0937145 ) 96 Si tau( 96) = ( 0.4999454 0.6250130 0.0937157 ) 97 Si tau( 97) = ( 0.2500113 0.2500127 0.1245768 ) 98 Si tau( 98) = ( 0.2500133 0.0000078 0.1245965 ) 99 Si tau( 99) = ( 0.2500046 0.5000092 0.1245999 ) 100 Si tau( 100) = ( 0.2500111 0.7500089 0.1246001 ) 101 Si tau( 101) = ( 0.7500087 0.2500153 0.1246052 ) 102 Si tau( 102) = ( 0.7500071 0.7500090 0.1246458 ) 103 Si tau( 103) = ( 0.7500158 0.0000255 0.1246584 ) 104 Si tau( 104) = ( 0.7499979 0.4999875 0.1246634 ) 105 Si tau( 105) = ( 0.4999045 0.2500244 0.1249152 ) 106 Si tau( 106) = ( 0.0001137 0.2500043 0.1249165 ) 107 Si tau( 107) = ( 0.4999098 -0.0000133 0.1249381 ) 108 Si tau( 108) = ( 0.0001062 0.5000309 0.1249436 ) 109 Si tau( 109) = ( 0.0001013 0.0000082 0.1249446 ) 110 Si tau( 110) = ( 0.4999258 0.7500222 0.1249456 ) 111 Si tau( 111) = ( 0.0000918 0.7499978 0.1249467 ) 112 Si tau( 112) = ( 0.4999140 0.5000107 0.1249469 ) 113 Si tau( 113) = ( 0.6254034 0.2499664 0.1559014 ) 114 Si tau( 114) = ( 0.8746104 0.2500663 0.1559032 ) 115 Si tau( 115) = ( 0.1256137 0.2500331 0.1559416 ) 116 Si tau( 116) = ( 0.3744084 0.2499972 0.1559420 ) 117 Si tau( 117) = ( 0.6253682 0.0000563 0.1559571 ) 118 Si tau( 118) = ( 0.6254077 0.7499761 0.1559581 ) 119 Si tau( 119) = ( 0.8746048 0.7500455 0.1559584 ) 120 Si tau( 120) = ( 0.8746441 0.4999557 0.1559635 ) 121 Si tau( 121) = ( 0.1256153 0.0000059 0.1559701 ) 122 Si tau( 122) = ( 0.8746445 -0.0000279 0.1559703 ) 123 Si tau( 123) = ( 0.3744109 0.0000305 0.1559712 ) 124 Si tau( 124) = ( 0.1256065 0.7500266 0.1559731 ) 125 Si tau( 125) = ( 0.3744151 0.7499955 0.1559735 ) 126 Si tau( 126) = ( 0.3744023 0.5000132 0.1559739 ) 127 Si tau( 127) = ( 0.6253644 0.5000433 0.1559745 ) 128 Si tau( 128) = ( 0.1256082 0.4999882 0.1559760 ) 129 Si tau( 129) = ( 0.8744520 0.1251188 0.1870612 ) 130 Si tau( 130) = ( 0.6255395 0.3748993 0.1870678 ) 131 Si tau( 131) = ( 0.6255877 0.8750080 0.1870970 ) 132 Si tau( 132) = ( 0.8744126 0.6250132 0.1870981 ) 133 Si tau( 133) = ( 0.1260301 0.1250611 0.1871117 ) 134 Si tau( 134) = ( 0.3739841 0.3749608 0.1871179 ) 135 Si tau( 135) = ( 0.6254571 0.1250891 0.1871236 ) 136 Si tau( 136) = ( 0.3740088 0.8750111 0.1871344 ) 137 Si tau( 137) = ( 0.1260074 0.6250141 0.1871357 ) 138 Si tau( 138) = ( 0.8745461 0.3749286 0.1871367 ) 139 Si tau( 139) = ( 0.3742701 0.1250547 0.1871433 ) 140 Si tau( 140) = ( 0.1257470 0.3749642 0.1871498 ) 141 Si tau( 141) = ( 0.1257421 0.8750176 0.1871626 ) 142 Si tau( 142) = ( 0.3742729 0.6250051 0.1871637 ) 143 Si tau( 143) = ( 0.6255284 0.6250407 0.1871737 ) 144 Si tau( 144) = ( 0.8744734 0.8749811 0.1871744 ) 145 Si tau( 145) = ( 0.0002891 0.1251930 0.2176769 ) 146 Si tau( 146) = ( 0.4997082 0.3748067 0.2176906 ) 147 Si tau( 147) = ( 0.0002578 0.6249820 0.2177056 ) 148 Si tau( 148) = ( 0.4997466 0.8750264 0.2177088 ) 149 Si tau( 149) = ( 0.4997893 0.1251335 0.2178834 ) 150 Si tau( 150) = ( 0.0002289 0.3748678 0.2178931 ) 151 Si tau( 151) = ( 0.0001962 0.8750177 0.2178999 ) 152 Si tau( 152) = ( 0.4998118 0.6249886 0.2179024 ) 153 Si tau( 153) = ( 0.7499770 0.1250425 0.2186689 ) 154 Si tau( 154) = ( 0.7500012 0.3749743 0.2186781 ) 155 Si tau( 155) = ( 0.7500183 0.6250147 0.2187715 ) 156 Si tau( 156) = ( 0.7499722 0.8750057 0.2187715 ) 157 Si tau( 157) = ( 0.2501885 0.1250999 0.2189316 ) 158 Si tau( 158) = ( 0.2498270 0.3749105 0.2189391 ) 159 Si tau( 159) = ( 0.2498384 0.8750383 0.2189542 ) 160 Si tau( 160) = ( 0.2501768 0.6249803 0.2189557 ) 161 Si tau( 161) = ( 0.0001963 0.0004953 0.2486908 ) 162 Si tau( 162) = ( 0.4997961 0.4995187 0.2486998 ) 163 Si tau( 163) = ( 0.4997373 -0.0001699 0.2487168 ) 164 Si tau( 164) = ( 0.0002690 0.5001898 0.2487201 ) 165 Si tau( 165) = ( 0.0003641 0.7496845 0.2487805 ) 166 Si tau( 166) = ( 0.4996215 0.7503155 0.2487832 ) 167 Si tau( 167) = ( 0.0005379 0.2496996 0.2488578 ) 168 Si tau( 168) = ( 0.4994429 0.2502649 0.2488604 ) 169 Si tau( 169) = ( 0.7499665 0.2499960 0.2500223 ) 170 Si tau( 170) = ( 0.7499575 0.0001592 0.2500621 ) 171 Si tau( 171) = ( 0.7500029 0.4998708 0.2500670 ) 172 Si tau( 172) = ( 0.7499818 0.7500088 0.2501654 ) 173 Si tau( 173) = ( 0.2499991 0.0001186 0.2503499 ) 174 Si tau( 174) = ( 0.2500085 0.4999008 0.2503538 ) 175 Si tau( 175) = ( 0.2500021 0.7500092 0.2503881 ) 176 Si tau( 176) = ( 0.2500028 0.2499937 0.2504195 ) 177 Si tau( 177) = ( 0.8771404 0.2497315 0.2803885 ) 178 Si tau( 178) = ( 0.6228015 0.2502470 0.2804043 ) 179 Si tau( 179) = ( 0.8771679 0.0006345 0.2804091 ) 180 Si tau( 180) = ( 0.8771965 0.5001189 0.2804122 ) 181 Si tau( 181) = ( 0.6227779 -0.0001067 0.2804214 ) 182 Si tau( 182) = ( 0.6228003 0.4993955 0.2804280 ) 183 Si tau( 183) = ( 0.8773348 0.7497931 0.2804966 ) 184 Si tau( 184) = ( 0.6226314 0.7502187 0.2805050 ) 185 Si tau( 185) = ( 0.1227325 0.0007262 0.2807305 ) 186 Si tau( 186) = ( 0.3772586 0.4992675 0.2807411 ) 187 Si tau( 187) = ( 0.3771869 -0.0000502 0.2807748 ) 188 Si tau( 188) = ( 0.1228220 0.5000550 0.2807806 ) 189 Si tau( 189) = ( 0.1229462 0.7496264 0.2808729 ) 190 Si tau( 190) = ( 0.3770444 0.7503505 0.2808788 ) 191 Si tau( 191) = ( 0.1231710 0.2496505 0.2810095 ) 192 Si tau( 192) = ( 0.3768199 0.2502693 0.2810172 ) 193 Si tau( 193) = ( 0.8785579 0.8754028 0.3113039 ) 194 Si tau( 194) = ( 0.8785732 0.3748213 0.3113236 ) 195 Si tau( 195) = ( 0.6213670 0.6246338 0.3113281 ) 196 Si tau( 196) = ( 0.6213406 0.1251560 0.3113506 ) 197 Si tau( 197) = ( 0.1222485 0.8754773 0.3116503 ) 198 Si tau( 198) = ( 0.3777080 0.6245069 0.3116708 ) 199 Si tau( 199) = ( 0.8779194 0.6248258 0.3116736 ) 200 Si tau( 200) = ( 0.6220258 0.8751795 0.3116836 ) 201 Si tau( 201) = ( 0.8778889 0.1252580 0.3117586 ) 202 Si tau( 202) = ( 0.6220449 0.3747381 0.3117654 ) 203 Si tau( 203) = ( 0.1225451 0.3751152 0.3119903 ) 204 Si tau( 204) = ( 0.3773990 0.1248160 0.3120203 ) 205 Si tau( 205) = ( 0.3785400 0.8753717 0.3121150 ) 206 Si tau( 206) = ( 0.1214722 0.6246362 0.3121304 ) 207 Si tau( 207) = ( 0.3781877 0.3750925 0.3123678 ) 208 Si tau( 208) = ( 0.1218146 0.1248422 0.3123818 ) 209 Si tau( 209) = ( 0.7507991 0.8750972 0.3400887 ) 210 Si tau( 210) = ( 0.7491577 0.6248673 0.3400911 ) 211 Si tau( 211) = ( 0.7509097 0.3747794 0.3401529 ) 212 Si tau( 212) = ( 0.7490351 0.1251615 0.3401603 ) 213 Si tau( 213) = ( 0.2499441 0.8762770 0.3407199 ) 214 Si tau( 214) = ( 0.2500331 0.6236259 0.3407665 ) 215 Si tau( 215) = ( 0.2500458 0.3751758 0.3413150 ) 216 Si tau( 216) = ( 0.2499146 0.1245704 0.3413688 ) 217 Si tau( 217) = ( -0.0000477 0.8757746 0.3448432 ) 218 Si tau( 218) = ( 0.4999621 0.6242490 0.3448804 ) 219 Si tau( 219) = ( -0.0002865 0.3745338 0.3449228 ) 220 Si tau( 220) = ( 0.5001946 0.1253838 0.3449689 ) 221 Si tau( 221) = ( -0.0008720 0.6244001 0.3456017 ) 222 Si tau( 222) = ( 0.5008164 0.8755641 0.3456224 ) 223 Si tau( 223) = ( -0.0008262 0.1254763 0.3457032 ) 224 Si tau( 224) = ( 0.5007637 0.3745019 0.3457176 ) 225 Si tau( 225) = ( 0.2500166 0.7500098 0.3698109 ) 226 Si tau( 226) = ( 0.7499699 0.7499830 0.3704306 ) 227 Si tau( 227) = ( 0.7501036 0.4998980 0.3704957 ) 228 Si tau( 228) = ( 0.7497812 0.0000461 0.3705044 ) 229 Si tau( 229) = ( 0.7499769 0.2499780 0.3707109 ) 230 Si tau( 230) = ( 0.2499791 0.2499239 0.3716530 ) 231 Si tau( 231) = ( 0.2496698 0.4999841 0.3717231 ) 232 Si tau( 232) = ( 0.2502119 -0.0003332 0.3717682 ) 233 Si tau( 233) = ( -0.0023214 0.7509164 0.3768116 ) 234 Si tau( 234) = ( 0.5021235 0.7491080 0.3768668 ) 235 Si tau( 235) = ( -0.0009532 0.4985602 0.3772931 ) 236 Si tau( 236) = ( 0.5008057 0.0013320 0.3773553 ) 237 Si tau( 237) = ( -0.0018567 -0.0001011 0.3773819 ) 238 Si tau( 238) = ( 0.5016976 0.5000819 0.3774048 ) 239 Si tau( 239) = ( -0.0002400 0.2508532 0.3776253 ) 240 Si tau( 240) = ( 0.5001707 0.2491197 0.3776442 ) 241 Si tau( 241) = ( 0.1310557 0.7557950 0.4038884 ) 242 Si tau( 242) = ( 0.3687631 0.7443178 0.4040169 ) 243 Si tau( 243) = ( 0.8673434 0.4918948 0.4057726 ) 244 Si tau( 244) = ( 0.6325679 0.0081282 0.4058062 ) 245 Si tau( 245) = ( 0.6329467 0.7419063 0.4058352 ) 246 Si tau( 246) = ( 0.8669818 0.7581804 0.4058387 ) 247 Si tau( 247) = ( 0.8666778 -0.0075134 0.4058582 ) 248 Si tau( 248) = ( 0.6332129 0.5075534 0.4058597 ) 249 Si tau( 249) = ( 0.1298787 0.0014246 0.4058835 ) 250 Si tau( 250) = ( 0.3698905 0.4985466 0.4058937 ) 251 Si tau( 251) = ( 0.8676049 0.2581428 0.4059401 ) 252 Si tau( 252) = ( 0.6323537 0.2419062 0.4059432 ) 253 Si tau( 253) = ( 0.1297684 0.4891322 0.4061374 ) 254 Si tau( 254) = ( 0.3700208 0.0104959 0.4062166 ) 255 Si tau( 255) = ( 0.1310613 0.2589404 0.4063159 ) 256 Si tau( 256) = ( 0.3688646 0.2409793 0.4063339 ) 257 Si tau( 257) = ( 0.1856512 0.6225848 0.4172256 ) 258 Si tau( 258) = ( 0.3141218 0.8771595 0.4176273 ) 259 Si tau( 259) = ( 0.1914294 0.1295663 0.4210359 ) 260 Si tau( 260) = ( 0.3084710 0.3703633 0.4210449 ) 261 Si tau( 261) = ( 0.8100082 0.6249323 0.4215809 ) 262 Si tau( 262) = ( 0.6899746 0.8751309 0.4216057 ) 263 Si tau( 263) = ( 0.6902406 0.3745413 0.4217863 ) 264 Si tau( 264) = ( 0.8097060 0.1255258 0.4217867 ) 265 Si tau( 265) = ( 0.3304435 0.6225576 0.4360190 ) 266 Si tau( 266) = ( 0.1691023 0.8775080 0.4360452 ) 267 Si tau( 267) = ( 0.6674566 0.6248202 0.4393945 ) 268 Si tau( 268) = ( 0.8325457 0.8752448 0.4394199 ) 269 Si tau( 269) = ( 0.8328083 0.3751457 0.4394640 ) 270 Si tau( 270) = ( 0.6671480 0.1249208 0.4394755 ) 271 Si tau( 271) = ( 0.3330927 0.1254015 0.4404267 ) 272 Si tau( 272) = ( 0.1667910 0.3744640 0.4404268 ) 273 Mg tau( 273) = ( 0.2471198 0.7485485 0.4619511 ) number of k points= 1 Gaussian smearing, width (Ry)= 0.0050 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 4203311 G-vectors FFT dimensions: ( 144, 144, 400) Dynamical RAM for wfc: 133.84 MB Dynamical RAM for wfc (w. buffer): 133.84 MB Dynamical RAM for str. fact: 5.35 MB Dynamical RAM for local pot: 0.00 MB Dynamical RAM for nlocal pot: 978.11 MB Dynamical RAM for qrad: 17.04 MB Dynamical RAM for rho,v,vnew: 11.04 MB Dynamical RAM for rhoin: 3.68 MB Dynamical RAM for rho*nmix: 28.51 MB Dynamical RAM for G-vectors: 7.57 MB Dynamical RAM for h,s,v(r/c): 264.55 MB Dynamical RAM for : 40.28 MB Dynamical RAM for psi: 535.38 MB Dynamical RAM for hpsi: 535.38 MB Dynamical RAM for spsi: 535.38 MB Dynamical RAM for wfcinit/wfcrot: 466.83 MB Dynamical RAM for addusdens: 759.00 MB Dynamical RAM for addusforce: 1789.00 MB Estimated static dynamical RAM per process > 1.17 GB Estimated max dynamical RAM per process > 3.04 GB Estimated total dynamical RAM > 109.43 GB Check: negative core charge= -0.000003 Initial potential from superposition of free atoms starting charge 1001.86456, renormalised to 1002.00000 negative rho (up, down): 1.011E-02 0.000E+00 Starting wfcs are 997 randomized atomic wfcs Checking if some PAW data can be deallocated... PAW data deallocated on 4 nodes for type: 1 PAW data deallocated on 32 nodes for type: 2 PAW data deallocated on 35 nodes for type: 3 total cpu time spent up to now is 84.5 secs Self-consistent Calculation iteration # 1 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.74E-04, avg # of iterations = 3.0 negative rho (up, down): 1.069E-02 0.000E+00 total cpu time spent up to now is 320.1 secs total energy = -11392.45454401 Ry Harris-Foulkes estimate = -11393.18774591 Ry estimated scf accuracy < 9.77384714 Ry iteration # 2 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 9.75E-04, avg # of iterations = 1.0 negative rho (up, down): 1.328E-02 0.000E+00 total cpu time spent up to now is 411.5 secs total energy = -11390.62010616 Ry Harris-Foulkes estimate = -11392.52623964 Ry estimated scf accuracy < 7.33874579 Ry iteration # 3 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 3.0 negative rho (up, down): 1.344E-02 0.000E+00 total cpu time spent up to now is 510.1 secs total energy = -11390.81279388 Ry Harris-Foulkes estimate = -11391.12338930 Ry estimated scf accuracy < 2.06312782 Ry iteration # 4 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 8.0 negative rho (up, down): 1.537E-02 0.000E+00 total cpu time spent up to now is 630.9 secs total energy = -11390.75918200 Ry Harris-Foulkes estimate = -11390.93847042 Ry estimated scf accuracy < 0.96823027 Ry iteration # 5 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 9.66E-05, avg # of iterations = 8.0 negative rho (up, down): 1.507E-02 0.000E+00 total cpu time spent up to now is 767.6 secs total energy = -11390.82547606 Ry Harris-Foulkes estimate = -11390.91625709 Ry estimated scf accuracy < 0.87604752 Ry iteration # 6 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 8.74E-05, avg # of iterations = 3.0 negative rho (up, down): 1.461E-02 0.000E+00 total cpu time spent up to now is 866.1 secs total energy = -11390.75902435 Ry Harris-Foulkes estimate = -11390.84919201 Ry estimated scf accuracy < 0.31380147 Ry iteration # 7 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.13E-05, avg # of iterations = 12.0 negative rho (up, down): 1.487E-02 0.000E+00 total cpu time spent up to now is 1010.9 secs total energy = -11390.80108710 Ry Harris-Foulkes estimate = -11390.80050056 Ry estimated scf accuracy < 0.05639421 Ry iteration # 8 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 12.0 negative rho (up, down): 1.440E-02 0.000E+00 total cpu time spent up to now is 1184.1 secs total energy = -11390.77336511 Ry Harris-Foulkes estimate = -11390.81776283 Ry estimated scf accuracy < 0.14028891 Ry iteration # 9 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 5.63E-06, avg # of iterations = 7.0 negative rho (up, down): 1.435E-02 0.000E+00 total cpu time spent up to now is 1327.2 secs total energy = -11390.79450885 Ry Harris-Foulkes estimate = -11390.79727188 Ry estimated scf accuracy < 0.02376071 Ry iteration # 10 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 6.0 negative rho (up, down): 1.435E-02 0.000E+00 total cpu time spent up to now is 1433.7 secs total energy = -11390.79280917 Ry Harris-Foulkes estimate = -11390.79532972 Ry estimated scf accuracy < 0.00841455 Ry iteration # 11 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 8.40E-07, avg # of iterations = 6.0 negative rho (up, down): 1.433E-02 0.000E+00 total cpu time spent up to now is 1562.8 secs total energy = -11390.79415211 Ry Harris-Foulkes estimate = -11390.79483220 Ry estimated scf accuracy < 0.00270066 Ry iteration # 12 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.70E-07, avg # of iterations = 2.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 1667.2 secs total energy = -11390.79437332 Ry Harris-Foulkes estimate = -11390.79444878 Ry estimated scf accuracy < 0.00064227 Ry iteration # 13 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 6.41E-08, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 1772.8 secs total energy = -11390.79443278 Ry Harris-Foulkes estimate = -11390.79445429 Ry estimated scf accuracy < 0.00025944 Ry iteration # 14 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.59E-08, avg # of iterations = 2.0 negative rho (up, down): 1.433E-02 0.000E+00 total cpu time spent up to now is 1867.8 secs total energy = -11390.79441693 Ry Harris-Foulkes estimate = -11390.79444518 Ry estimated scf accuracy < 0.00011344 Ry iteration # 15 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 1985.1 secs total energy = -11390.79443394 Ry Harris-Foulkes estimate = -11390.79445028 Ry estimated scf accuracy < 0.00007086 Ry iteration # 16 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 7.07E-09, avg # of iterations = 2.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2081.7 secs total energy = -11390.79443921 Ry Harris-Foulkes estimate = -11390.79443978 Ry estimated scf accuracy < 0.00001275 Ry iteration # 17 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.27E-09, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2191.0 secs total energy = -11390.79444185 Ry Harris-Foulkes estimate = -11390.79444058 Ry estimated scf accuracy < 0.00000473 Ry iteration # 18 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 2.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2288.8 secs total energy = -11390.79444335 Ry Harris-Foulkes estimate = -11390.79444229 Ry estimated scf accuracy < 0.00000265 Ry iteration # 19 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.64E-10, avg # of iterations = 1.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2380.2 secs total energy = -11390.79444402 Ry Harris-Foulkes estimate = -11390.79444347 Ry estimated scf accuracy < 0.00000169 Ry iteration # 20 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.68E-10, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2493.5 secs total energy = -11390.79444418 Ry Harris-Foulkes estimate = -11390.79444429 Ry estimated scf accuracy < 0.00000069 Ry iteration # 21 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 6.88E-11, avg # of iterations = 2.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2591.9 secs total energy = -11390.79444458 Ry Harris-Foulkes estimate = -11390.79444425 Ry estimated scf accuracy < 0.00000033 Ry iteration # 22 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 3.34E-11, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2712.0 secs total energy = -11390.79444469 Ry Harris-Foulkes estimate = -11390.79444465 Ry estimated scf accuracy < 0.00000011 Ry iteration # 23 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.07E-11, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2814.4 secs total energy = -11390.79444477 Ry Harris-Foulkes estimate = -11390.79444470 Ry estimated scf accuracy < 0.00000005 Ry iteration # 24 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 5.38E-12, avg # of iterations = 2.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 2916.1 secs total energy = -11390.79444479 Ry Harris-Foulkes estimate = -11390.79444477 Ry estimated scf accuracy < 0.00000001 Ry iteration # 25 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.11E-12, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3046.7 secs total energy = -11390.79444479 Ry Harris-Foulkes estimate = -11390.79444479 Ry estimated scf accuracy < 5.5E-09 Ry iteration # 26 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 5.52E-13, avg # of iterations = 2.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3145.3 secs total energy = -11390.79444479 Ry Harris-Foulkes estimate = -11390.79444479 Ry estimated scf accuracy < 2.4E-09 Ry iteration # 27 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 2.35E-13, avg # of iterations = 3.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3261.6 secs total energy = -11390.79444480 Ry Harris-Foulkes estimate = -11390.79444479 Ry estimated scf accuracy < 1.1E-09 Ry iteration # 28 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.11E-13, avg # of iterations = 4.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3379.7 secs total energy = -11390.79444479 Ry Harris-Foulkes estimate = -11390.79444480 Ry estimated scf accuracy < 3.0E-10 Ry iteration # 29 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3471.1 secs total energy = -11390.79444480 Ry Harris-Foulkes estimate = -11390.79444480 Ry estimated scf accuracy < 1.1E-10 Ry iteration # 30 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3562.5 secs total energy = -11390.79444480 Ry Harris-Foulkes estimate = -11390.79444479 Ry estimated scf accuracy < 6.5E-11 Ry iteration # 31 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3653.8 secs total energy = -11390.79444480 Ry Harris-Foulkes estimate = -11390.79444480 Ry estimated scf accuracy < 1.7E-11 Ry iteration # 32 ecut= 58.00 Ry beta= 0.10 Davidson diagonalization with overlap ethr = 1.00E-13, avg # of iterations = 1.0 negative rho (up, down): 1.432E-02 0.000E+00 total cpu time spent up to now is 3745.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 (525503 PWs) bands (ev): -76.3761 -43.1980 -43.1746 -43.1019 -11.3860 -11.2310 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9982 0.9731 0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.4092 ev ! total energy = -11390.79444479 Ry Harris-Foulkes estimate = -11390.79444480 Ry estimated scf accuracy < 7.6E-12 Ry total all-electron energy = -139653.072168 Ry The total energy is the sum of the following terms: one-electron contribution = -52996.60551396 Ry hartree contribution = 26778.13712486 Ry xc contribution = -1513.76860699 Ry ewald contribution = 24898.54579234 Ry one-center paw contrib. = -8557.10228517 Ry -> PAW hartree energy AE = 4.35134875 Ry -> PAW hartree energy PS = -4.34986157 Ry -> PAW xc energy AE = -4.55747207 Ry -> PAW xc energy PS = 4.55486868 Ry -> total E_H with PAW = 26778.13861204 Ry -> total E_XC with PAW = -1513.77121038 Ry smearing contrib. (-TS) = -0.00095587 Ry convergence has been achieved in 32 iterations remove atomic charge density from scf rho negative rho (up, down): 1.432E-02 0.000E+00 Forces acting on atoms (cartesian axes, Ry/au): atom 1 type 2 force = 0.00000487 0.00033384 0.00040351 atom 2 type 2 force = 0.00000152 -0.00033427 0.00041040 atom 3 type 2 force = 0.00001203 0.00033845 0.00041436 atom 4 type 2 force = -0.00000157 -0.00032913 0.00040258 atom 5 type 2 force = -0.00000065 0.00034021 0.00040597 atom 6 type 2 force = 0.00001066 -0.00034376 0.00041144 atom 7 type 2 force = 0.00000368 0.00034576 0.00041625 atom 8 type 2 force = 0.00000145 -0.00033918 0.00039801 atom 9 type 2 force = 0.00001395 0.00033938 0.00035517 atom 10 type 2 force = 0.00002226 -0.00033835 0.00036792 atom 11 type 2 force = -0.00001490 -0.00033520 0.00035827 atom 12 type 2 force = -0.00001026 0.00034274 0.00036514 atom 13 type 2 force = -0.00000263 0.00034700 0.00040919 atom 14 type 2 force = 0.00001220 -0.00034717 0.00042434 atom 15 type 2 force = 0.00000421 0.00035247 0.00042250 atom 16 type 2 force = 0.00000131 -0.00034298 0.00041397 atom 17 type 2 force = -0.00000641 -0.00035090 0.00036028 atom 18 type 2 force = -0.00000739 0.00034735 0.00035815 atom 19 type 2 force = 0.00001304 -0.00034650 0.00035074 atom 20 type 2 force = 0.00001512 0.00034961 0.00036682 atom 21 type 2 force = 0.00000326 0.00035066 0.00041918 atom 22 type 2 force = 0.00000108 -0.00035389 0.00042942 atom 23 type 2 force = 0.00001499 0.00035645 0.00042769 atom 24 type 2 force = -0.00000605 -0.00034940 0.00041892 atom 25 type 2 force = -0.00000796 -0.00035259 0.00037474 atom 26 type 2 force = -0.00000360 0.00035533 0.00036092 atom 27 type 2 force = 0.00001322 0.00035817 0.00037188 atom 28 type 2 force = 0.00001853 -0.00034860 0.00036707 atom 29 type 2 force = -0.00000983 -0.00035566 0.00037040 atom 30 type 2 force = -0.00001058 0.00036104 0.00038388 atom 31 type 2 force = 0.00001855 -0.00035735 0.00038136 atom 32 type 2 force = 0.00002173 0.00035662 0.00037538 atom 33 type 1 force = 0.00002252 -0.00005116 0.00900406 atom 34 type 1 force = 0.00000705 -0.00001565 0.00923305 atom 35 type 1 force = 0.00003312 0.00006123 0.00901657 atom 36 type 1 force = 0.00000927 0.00002496 0.00923856 atom 37 type 1 force = -0.00002905 0.00002119 0.00900368 atom 38 type 1 force = -0.00001059 -0.00000448 0.00928310 atom 39 type 1 force = -0.00002922 -0.00001448 0.00901515 atom 40 type 1 force = -0.00000692 0.00002487 0.00929223 atom 41 type 1 force = 0.00002464 -0.00000610 0.00902801 atom 42 type 1 force = 0.00000580 0.00002883 0.00925364 atom 43 type 1 force = 0.00003580 0.00001526 0.00902644 atom 44 type 1 force = 0.00000523 -0.00001481 0.00924383 atom 45 type 1 force = -0.00002774 0.00006127 0.00902482 atom 46 type 1 force = -0.00000721 0.00001819 0.00930557 atom 47 type 1 force = -0.00004359 -0.00004930 0.00902582 atom 48 type 1 force = -0.00001032 -0.00001467 0.00929546 atom 49 type 1 force = -0.00049963 -0.00004858 -0.01006180 atom 50 type 1 force = 0.00052074 -0.00000023 -0.01006968 atom 51 type 1 force = -0.00051100 0.00003729 -0.01001994 atom 52 type 1 force = 0.00053203 -0.00000218 -0.01001977 atom 53 type 1 force = -0.00052066 0.00003895 -0.00984428 atom 54 type 1 force = 0.00055536 -0.00008328 -0.00985029 atom 55 type 1 force = -0.00051071 -0.00003909 -0.00979764 atom 56 type 1 force = 0.00053598 0.00008069 -0.00979677 atom 57 type 1 force = -0.00049664 0.00002276 -0.01006635 atom 58 type 1 force = 0.00052264 0.00007185 -0.01006058 atom 59 type 1 force = -0.00049594 0.00002829 -0.01002682 atom 60 type 1 force = 0.00051591 -0.00003699 -0.01002782 atom 61 type 1 force = -0.00053127 0.00011348 -0.00984780 atom 62 type 1 force = 0.00054701 -0.00000849 -0.00984387 atom 63 type 1 force = -0.00047314 -0.00005966 -0.00974792 atom 64 type 1 force = 0.00049762 0.00005139 -0.00974731 atom 65 type 1 force = 0.00000203 0.00000270 -0.00000573 atom 66 type 1 force = -0.00000390 -0.00000352 -0.00000256 atom 67 type 1 force = 0.00000578 -0.00000292 0.00001442 atom 68 type 1 force = -0.00000775 0.00000283 0.00001398 atom 69 type 1 force = -0.00000144 -0.00000059 -0.00000745 atom 70 type 1 force = -0.00000078 -0.00000052 -0.00000633 atom 71 type 1 force = -0.00000634 -0.00000004 0.00001693 atom 72 type 1 force = 0.00000365 -0.00000014 0.00001273 atom 73 type 1 force = 0.00000234 0.00000084 -0.00000505 atom 74 type 1 force = -0.00000492 -0.00000198 -0.00000457 atom 75 type 1 force = 0.00000214 -0.00000023 0.00001455 atom 76 type 1 force = -0.00000431 0.00000003 0.00001225 atom 77 type 1 force = 0.00000223 -0.00000359 -0.00000176 atom 78 type 1 force = -0.00000496 0.00000251 -0.00000246 atom 79 type 1 force = -0.00000407 -0.00000167 0.00001465 atom 80 type 1 force = 0.00000163 0.00000186 0.00001191 atom 81 type 1 force = -0.00000142 -0.00000956 -0.00000589 atom 82 type 1 force = 0.00000083 0.00000491 -0.00000754 atom 83 type 1 force = 0.00000052 -0.00000588 0.00001058 atom 84 type 1 force = -0.00000176 0.00000609 0.00000797 atom 85 type 1 force = -0.00000217 -0.00000457 -0.00000262 atom 86 type 1 force = -0.00000011 -0.00000050 -0.00000154 atom 87 type 1 force = -0.00000112 0.00000408 0.00001490 atom 88 type 1 force = -0.00000110 -0.00000326 0.00001127 atom 89 type 1 force = 0.00000379 0.00000096 -0.00000361 atom 90 type 1 force = -0.00000773 -0.00000532 -0.00000065 atom 91 type 1 force = 0.00000365 -0.00000054 0.00001565 atom 92 type 1 force = 0.00000044 -0.00000738 -0.00000053 atom 93 type 1 force = -0.00000713 0.00000031 0.00001433 atom 94 type 1 force = -0.00000444 0.00000138 0.00000072 atom 95 type 1 force = -0.00000597 -0.00000220 0.00001158 atom 96 type 1 force = 0.00000220 0.00000260 0.00000601 atom 97 type 1 force = -0.00000122 -0.00000256 -0.00000150 atom 98 type 1 force = -0.00000017 -0.00000546 0.00000387 atom 99 type 1 force = -0.00000239 0.00000324 -0.00000174 atom 100 type 1 force = -0.00000209 -0.00000063 0.00000209 atom 101 type 1 force = -0.00000006 -0.00000285 0.00000502 atom 102 type 1 force = -0.00000026 -0.00000063 -0.00000836 atom 103 type 1 force = -0.00000214 0.00000251 0.00000528 atom 104 type 1 force = 0.00000054 -0.00000412 -0.00000161 atom 105 type 1 force = 0.00000189 -0.00000132 0.00000581 atom 106 type 1 force = -0.00000691 -0.00000492 0.00000937 atom 107 type 1 force = -0.00000253 -0.00000564 0.00000358 atom 108 type 1 force = -0.00000215 0.00000308 -0.00000043 atom 109 type 1 force = -0.00000040 -0.00000708 0.00000567 atom 110 type 1 force = -0.00000981 -0.00000409 -0.00000639 atom 111 type 1 force = 0.00000530 0.00000222 -0.00000466 atom 112 type 1 force = -0.00000301 0.00000568 -0.00000232 atom 113 type 1 force = 0.00000058 -0.00000363 -0.00000696 atom 114 type 1 force = -0.00000377 -0.00000410 -0.00000049 atom 115 type 1 force = -0.00000413 -0.00000681 0.00001210 atom 116 type 1 force = 0.00000080 -0.00000217 0.00001200 atom 117 type 1 force = -0.00000633 -0.00000221 -0.00001123 atom 118 type 1 force = -0.00000401 -0.00000238 -0.00001040 atom 119 type 1 force = 0.00000156 -0.00000082 -0.00000625 atom 120 type 1 force = 0.00000242 -0.00000063 -0.00001379 atom 121 type 1 force = 0.00000050 -0.00000046 0.00000833 atom 122 type 1 force = -0.00000251 -0.00000476 0.00000560 atom 123 type 1 force = 0.00000277 -0.00000286 0.00000291 atom 124 type 1 force = 0.00000076 0.00000038 -0.00000201 atom 125 type 1 force = -0.00000547 -0.00000332 -0.00000279 atom 126 type 1 force = -0.00000303 -0.00000251 0.00000225 atom 127 type 1 force = 0.00000029 0.00000126 -0.00000336 atom 128 type 1 force = -0.00000675 -0.00000145 -0.00000179 atom 129 type 1 force = -0.00000121 0.00000230 -0.00000756 atom 130 type 1 force = 0.00000037 -0.00000850 -0.00001668 atom 131 type 1 force = 0.00000691 0.00000550 -0.00000382 atom 132 type 1 force = -0.00000840 -0.00001056 -0.00000249 atom 133 type 1 force = -0.00000599 -0.00000526 0.00000919 atom 134 type 1 force = 0.00000213 0.00000057 0.00000415 atom 135 type 1 force = -0.00000021 -0.00000212 -0.00000576 atom 136 type 1 force = 0.00000104 -0.00000438 0.00001249 atom 137 type 1 force = -0.00000739 -0.00000064 0.00001092 atom 138 type 1 force = -0.00000223 -0.00000032 -0.00000590 atom 139 type 1 force = 0.00000327 -0.00000513 0.00000729 atom 140 type 1 force = -0.00000836 -0.00000108 0.00000268 atom 141 type 1 force = -0.00000448 -0.00000152 0.00000510 atom 142 type 1 force = -0.00000058 -0.00000312 0.00000376 atom 143 type 1 force = 0.00000958 -0.00000234 -0.00000108 atom 144 type 1 force = -0.00000988 -0.00000239 0.00000423 atom 145 type 1 force = -0.00000769 -0.00000135 -0.00000405 atom 146 type 1 force = 0.00000642 -0.00000490 -0.00000859 atom 147 type 1 force = -0.00001131 -0.00000420 0.00000498 atom 148 type 1 force = 0.00000826 -0.00000201 0.00000282 atom 149 type 1 force = -0.00000213 -0.00000643 0.00000167 atom 150 type 1 force = 0.00000014 0.00000272 0.00000212 atom 151 type 1 force = -0.00001012 -0.00000516 -0.00001145 atom 152 type 1 force = 0.00000903 -0.00000022 -0.00001380 atom 153 type 1 force = 0.00000544 -0.00000791 0.00000551 atom 154 type 1 force = -0.00000869 -0.00000034 0.00000376 atom 155 type 1 force = -0.00000398 0.00000042 0.00000028 atom 156 type 1 force = 0.00000226 -0.00000290 0.00000069 atom 157 type 1 force = -0.00000220 -0.00000988 -0.00000008 atom 158 type 1 force = -0.00000351 0.00000473 -0.00000324 atom 159 type 1 force = -0.00000631 -0.00000636 0.00001021 atom 160 type 1 force = -0.00000095 -0.00000061 0.00001032 atom 161 type 1 force = -0.00000189 -0.00000662 -0.00000945 atom 162 type 1 force = -0.00000153 0.00000048 -0.00000977 atom 163 type 1 force = -0.00001026 -0.00000473 -0.00000375 atom 164 type 1 force = 0.00001082 -0.00000026 -0.00000068 atom 165 type 1 force = -0.00000275 0.00000087 -0.00000810 atom 166 type 1 force = 0.00000205 -0.00000598 -0.00000844 atom 167 type 1 force = 0.00000423 -0.00000219 -0.00000367 atom 168 type 1 force = -0.00000829 -0.00000302 -0.00000306 atom 169 type 1 force = 0.00000371 -0.00000437 -0.00000408 atom 170 type 1 force = 0.00000097 -0.00001070 0.00000135 atom 171 type 1 force = -0.00000234 0.00000499 -0.00000236 atom 172 type 1 force = -0.00000111 -0.00000043 -0.00000373 atom 173 type 1 force = 0.00000374 -0.00000733 0.00000672 atom 174 type 1 force = -0.00001239 0.00000042 0.00000949 atom 175 type 1 force = -0.00000261 -0.00000311 0.00000437 atom 176 type 1 force = -0.00000480 -0.00000184 0.00000475 atom 177 type 1 force = -0.00000190 0.00000368 0.00000485 atom 178 type 1 force = 0.00000479 -0.00001182 -0.00000087 atom 179 type 1 force = -0.00000280 -0.00000625 0.00000108 atom 180 type 1 force = 0.00000226 -0.00000236 -0.00000691 atom 181 type 1 force = -0.00000423 -0.00000602 -0.00000695 atom 182 type 1 force = 0.00000253 0.00000276 -0.00000084 atom 183 type 1 force = 0.00000029 -0.00000270 -0.00000657 atom 184 type 1 force = -0.00000178 0.00000254 -0.00000520 atom 185 type 1 force = -0.00000200 -0.00000651 0.00000037 atom 186 type 1 force = -0.00000395 0.00000367 0.00000145 atom 187 type 1 force = 0.00000283 0.00000037 -0.00000092 atom 188 type 1 force = -0.00000694 -0.00000203 0.00000695 atom 189 type 1 force = -0.00000516 0.00000025 -0.00000203 atom 190 type 1 force = 0.00000248 -0.00000494 -0.00000539 atom 191 type 1 force = -0.00000239 0.00000029 0.00000890 atom 192 type 1 force = -0.00000541 -0.00000217 0.00000613 atom 193 type 1 force = 0.00000797 -0.00000288 0.00000608 atom 194 type 1 force = 0.00000007 0.00000148 0.00001138 atom 195 type 1 force = -0.00001137 0.00000041 0.00000691 atom 196 type 1 force = 0.00000111 -0.00000897 0.00000655 atom 197 type 1 force = -0.00000185 -0.00000319 0.00000275 atom 198 type 1 force = -0.00000051 0.00000137 0.00000535 atom 199 type 1 force = 0.00001264 -0.00000260 -0.00000782 atom 200 type 1 force = -0.00001534 -0.00000122 -0.00000622 atom 201 type 1 force = 0.00001231 -0.00000551 0.00000177 atom 202 type 1 force = -0.00001252 -0.00000012 0.00000101 atom 203 type 1 force = -0.00000396 0.00000258 0.00000321 atom 204 type 1 force = -0.00000278 -0.00000347 -0.00000397 atom 205 type 1 force = -0.00000117 0.00000057 -0.00000534 atom 206 type 1 force = 0.00000070 -0.00000282 0.00000274 atom 207 type 1 force = 0.00000890 0.00000164 0.00000124 atom 208 type 1 force = -0.00001267 -0.00000456 -0.00000215 atom 209 type 1 force = -0.00000364 -0.00000755 -0.00000293 atom 210 type 1 force = 0.00000025 -0.00000178 -0.00000146 atom 211 type 1 force = -0.00000323 -0.00000378 0.00000548 atom 212 type 1 force = 0.00000292 -0.00000604 0.00000170 atom 213 type 1 force = -0.00000962 -0.00000306 0.00001494 atom 214 type 1 force = 0.00001122 0.00000767 0.00002193 atom 215 type 1 force = -0.00000783 0.00000943 0.00000720 atom 216 type 1 force = 0.00000355 -0.00000069 0.00000124 atom 217 type 1 force = 0.00000516 0.00000891 -0.00001169 atom 218 type 1 force = -0.00000784 -0.00001152 -0.00000561 atom 219 type 1 force = -0.00000476 0.00000067 -0.00001044 atom 220 type 1 force = 0.00000098 0.00000246 -0.00002014 atom 221 type 1 force = -0.00000341 -0.00000822 -0.00000890 atom 222 type 1 force = -0.00000110 0.00000423 -0.00001111 atom 223 type 1 force = 0.00000396 -0.00000011 -0.00001189 atom 224 type 1 force = -0.00000543 0.00000715 -0.00000639 atom 225 type 1 force = 0.00000508 0.00000561 -0.00001422 atom 226 type 1 force = -0.00000226 -0.00000424 -0.00000800 atom 227 type 1 force = 0.00001484 -0.00000763 -0.00000187 atom 228 type 1 force = -0.00001656 -0.00000111 -0.00000861 atom 229 type 1 force = -0.00000113 -0.00000699 -0.00001007 atom 230 type 1 force = -0.00000272 0.00000208 -0.00000274 atom 231 type 1 force = 0.00000997 0.00000392 -0.00000015 atom 232 type 1 force = -0.00000784 0.00000517 -0.00001143 atom 233 type 1 force = 0.00000507 0.00000346 -0.00000050 atom 234 type 1 force = -0.00000534 -0.00000639 0.00000499 atom 235 type 1 force = -0.00000158 -0.00000783 0.00000770 atom 236 type 1 force = -0.00000418 0.00000978 -0.00000270 atom 237 type 1 force = 0.00001000 0.00000457 0.00000250 atom 238 type 1 force = -0.00001549 -0.00000139 0.00001115 atom 239 type 1 force = 0.00000195 0.00000023 0.00000225 atom 240 type 1 force = -0.00000220 0.00000125 0.00000006 atom 241 type 1 force = 0.00000313 0.00001177 -0.00001682 atom 242 type 1 force = 0.00000122 -0.00001233 -0.00000210 atom 243 type 1 force = -0.00000776 0.00000372 -0.00000518 atom 244 type 1 force = 0.00000450 -0.00000736 -0.00001648 atom 245 type 1 force = 0.00001572 -0.00001088 -0.00000042 atom 246 type 1 force = -0.00001850 0.00000145 -0.00000198 atom 247 type 1 force = 0.00000038 0.00000161 0.00000390 atom 248 type 1 force = -0.00000772 -0.00001100 0.00000945 atom 249 type 1 force = -0.00001371 -0.00000030 -0.00002274 atom 250 type 1 force = 0.00001144 0.00001387 -0.00000582 atom 251 type 1 force = -0.00000013 -0.00001143 -0.00000541 atom 252 type 1 force = -0.00000174 0.00000048 -0.00000683 atom 253 type 1 force = -0.00000126 -0.00000868 0.00000388 atom 254 type 1 force = -0.00000022 0.00000903 0.00000070 atom 255 type 1 force = -0.00000807 0.00000272 0.00000344 atom 256 type 1 force = 0.00000846 -0.00000296 0.00000219 atom 257 type 1 force = -0.00000816 -0.00000411 0.00000527 atom 258 type 1 force = -0.00000037 0.00000451 -0.00000547 atom 259 type 1 force = 0.00002027 0.00000373 0.00001394 atom 260 type 1 force = -0.00001336 -0.00000012 0.00000278 atom 261 type 1 force = 0.00000143 0.00000339 0.00000304 atom 262 type 1 force = -0.00000969 -0.00000988 -0.00000491 atom 263 type 1 force = -0.00001321 -0.00000224 -0.00000650 atom 264 type 1 force = 0.00000571 -0.00000634 -0.00000413 atom 265 type 1 force = 0.00000610 -0.00000443 0.00000493 atom 266 type 1 force = -0.00002261 0.00001238 -0.00001085 atom 267 type 1 force = -0.00000992 -0.00000147 0.00000513 atom 268 type 1 force = -0.00000254 -0.00000680 -0.00000147 atom 269 type 1 force = 0.00000068 -0.00000207 0.00000484 atom 270 type 1 force = -0.00000934 -0.00000728 0.00000715 atom 271 type 1 force = -0.00000465 0.00000579 0.00000536 atom 272 type 1 force = 0.00001795 -0.00000337 -0.00000579 atom 273 type 3 force = -0.00000074 0.00000685 0.00001070 The non-local contrib. to forces atom 1 type 2 force = -0.00000114 0.03113868 0.02679804 atom 2 type 2 force = 0.00000108 -0.03113891 0.02679859 atom 3 type 2 force = 0.00000336 0.03113894 0.02679989 atom 4 type 2 force = -0.00000279 -0.03113813 0.02679842 atom 5 type 2 force = -0.00000036 0.03113614 0.02679806 atom 6 type 2 force = 0.00000076 -0.03113745 0.02679913 atom 7 type 2 force = 0.00000415 0.03113718 0.02680048 atom 8 type 2 force = -0.00000454 -0.03113662 0.02679711 atom 9 type 2 force = -0.00000093 0.03113487 0.02679078 atom 10 type 2 force = 0.00000388 -0.03113545 0.02679271 atom 11 type 2 force = -0.00000232 -0.03113567 0.02679180 atom 12 type 2 force = -0.00000081 0.03113452 0.02679232 atom 13 type 2 force = -0.00000198 0.03113396 0.02679856 atom 14 type 2 force = 0.00000228 -0.03113397 0.02680114 atom 15 type 2 force = 0.00000305 0.03113496 0.02680091 atom 16 type 2 force = -0.00000325 -0.03113393 0.02679913 atom 17 type 2 force = -0.00000261 -0.03113332 0.02679141 atom 18 type 2 force = 0.00000096 0.03113332 0.02679151 atom 19 type 2 force = 0.00000205 -0.03113336 0.02679045 atom 20 type 2 force = 0.00000053 0.03113261 0.02679227 atom 21 type 2 force = 0.00000031 0.03113267 0.02679968 atom 22 type 2 force = -0.00000068 -0.03113353 0.02680106 atom 23 type 2 force = 0.00000519 0.03113358 0.02680060 atom 24 type 2 force = -0.00000486 -0.03113294 0.02679975 atom 25 type 2 force = -0.00000176 -0.03113013 0.02679346 atom 26 type 2 force = 0.00000001 0.03113042 0.02679149 atom 27 type 2 force = -0.00000035 0.03113044 0.02679303 atom 28 type 2 force = 0.00000383 -0.03113018 0.02679242 atom 29 type 2 force = -0.00000346 -0.03112946 0.02679251 atom 30 type 2 force = 0.00000063 0.03113028 0.02679435 atom 31 type 2 force = 0.00000206 -0.03112895 0.02679416 atom 32 type 2 force = 0.00000116 0.03113039 0.02679340 atom 33 type 1 force = -0.00005229 0.00001125 0.10097076 atom 34 type 1 force = -0.00000919 0.00000449 0.10122802 atom 35 type 1 force = -0.00007304 0.00002852 0.10100758 atom 36 type 1 force = -0.00001125 0.00004199 0.10125871 atom 37 type 1 force = 0.00007992 -0.00001242 0.10097912 atom 38 type 1 force = 0.00002558 0.00000245 0.10127453 atom 39 type 1 force = 0.00008272 0.00005360 0.10100846 atom 40 type 1 force = 0.00001940 0.00004049 0.10130132 atom 41 type 1 force = -0.00006034 0.00001205 0.10098193 atom 42 type 1 force = -0.00000410 -0.00000348 0.10123206 atom 43 type 1 force = -0.00009008 -0.00005107 0.10103024 atom 44 type 1 force = -0.00000364 -0.00003962 0.10126297 atom 45 type 1 force = 0.00007038 -0.00001166 0.10097593 atom 46 type 1 force = 0.00002097 -0.00000390 0.10127854 atom 47 type 1 force = 0.00011634 -0.00002942 0.10103184 atom 48 type 1 force = 0.00002766 -0.00004146 0.10129420 atom 49 type 1 force = 0.00010748 -0.00010965 0.00483399 atom 50 type 1 force = -0.00010681 -0.00002704 0.00482701 atom 51 type 1 force = 0.00010890 0.00005138 0.00490348 atom 52 type 1 force = -0.00010367 0.00000937 0.00490560 atom 53 type 1 force = 0.00014925 0.00006551 0.00511016 atom 54 type 1 force = -0.00016479 -0.00020175 0.00509386 atom 55 type 1 force = 0.00015839 -0.00011242 0.00521618 atom 56 type 1 force = -0.00016620 0.00017576 0.00521448 atom 57 type 1 force = 0.00010659 0.00008085 0.00482828 atom 58 type 1 force = -0.00010799 0.00016566 0.00483465 atom 59 type 1 force = 0.00009913 0.00006248 0.00486328 atom 60 type 1 force = -0.00010566 -0.00005460 0.00486252 atom 61 type 1 force = 0.00015086 0.00026060 0.00509680 atom 62 type 1 force = -0.00016298 -0.00000357 0.00510416 atom 63 type 1 force = 0.00014807 -0.00012992 0.00525030 atom 64 type 1 force = -0.00016791 0.00012954 0.00524833 atom 65 type 1 force = 0.00124101 -0.00009881 -0.00408999 atom 66 type 1 force = -0.00123461 0.00005162 -0.00408979 atom 67 type 1 force = 0.00124109 0.00000124 -0.00404306 atom 68 type 1 force = -0.00123514 -0.00002233 -0.00404014 atom 69 type 1 force = 0.00105842 0.00004007 -0.00410496 atom 70 type 1 force = -0.00104906 -0.00008546 -0.00410132 atom 71 type 1 force = -0.00108016 -0.00000202 -0.00403586 atom 72 type 1 force = 0.00108941 -0.00002012 -0.00403508 atom 73 type 1 force = -0.00119015 -0.00010560 -0.00392140 atom 74 type 1 force = 0.00121022 0.00006412 -0.00392964 atom 75 type 1 force = -0.00110581 -0.00003764 -0.00388014 atom 76 type 1 force = 0.00112651 0.00002634 -0.00388414 atom 77 type 1 force = -0.00108081 0.00006437 -0.00377161 atom 78 type 1 force = 0.00110826 -0.00010893 -0.00377289 atom 79 type 1 force = 0.00107970 -0.00003823 -0.00376142 atom 80 type 1 force = -0.00105180 0.00002515 -0.00375887 atom 81 type 1 force = 0.00006831 -0.00010271 -0.00079624 atom 82 type 1 force = -0.00010906 0.00013782 -0.00080512 atom 83 type 1 force = -0.00011223 -0.00000592 -0.00078353 atom 84 type 1 force = 0.00006905 0.00001487 -0.00078383 atom 85 type 1 force = 0.00013614 0.00023682 -0.00081135 atom 86 type 1 force = -0.00016215 -0.00019942 -0.00078629 atom 87 type 1 force = 0.00009169 0.00013343 -0.00067634 atom 88 type 1 force = -0.00011750 -0.00013618 -0.00067180 atom 89 type 1 force = 0.00017593 0.00019066 -0.00043853 atom 90 type 1 force = -0.00020246 -0.00014996 -0.00042468 atom 91 type 1 force = 0.00015279 -0.00004776 -0.00046508 atom 92 type 1 force = 0.00028033 -0.00013606 -0.00043743 atom 93 type 1 force = -0.00018115 0.00005334 -0.00046131 atom 94 type 1 force = -0.00031274 0.00017101 -0.00044772 atom 95 type 1 force = -0.00026893 -0.00000390 -0.00045241 atom 96 type 1 force = 0.00023460 0.00002066 -0.00045409 atom 97 type 1 force = -0.00000764 -0.00003443 -0.00227979 atom 98 type 1 force = -0.00000647 0.00000438 -0.00221533 atom 99 type 1 force = -0.00001333 -0.00003186 -0.00221330 atom 100 type 1 force = -0.00000732 -0.00000794 -0.00215780 atom 101 type 1 force = -0.00000231 -0.00004527 -0.00149891 atom 102 type 1 force = -0.00000786 -0.00000598 -0.00150146 atom 103 type 1 force = 0.00004090 -0.00003630 -0.00133371 atom 104 type 1 force = -0.00005610 0.00002787 -0.00132381 atom 105 type 1 force = -0.00041257 -0.00002934 0.00041555 atom 106 type 1 force = 0.00037179 -0.00004573 0.00043459 atom 107 type 1 force = -0.00036625 0.00005552 0.00045748 atom 108 type 1 force = 0.00033038 -0.00007667 0.00047131 atom 109 type 1 force = 0.00030049 0.00006224 0.00048656 atom 110 type 1 force = -0.00031049 -0.00000324 0.00051487 atom 111 type 1 force = 0.00028313 -0.00001288 0.00052730 atom 112 type 1 force = -0.00033118 -0.00008937 0.00047468 atom 113 type 1 force = -0.00132680 -0.00028018 -0.00045459 atom 114 type 1 force = 0.00135210 0.00032313 -0.00044941 atom 115 type 1 force = -0.00226319 0.00015741 -0.00006336 atom 116 type 1 force = 0.00224764 -0.00014039 -0.00005722 atom 117 type 1 force = -0.00128260 0.00022044 -0.00016221 atom 118 type 1 force = -0.00143802 -0.00029826 -0.00022190 atom 119 type 1 force = 0.00145912 0.00027533 -0.00021594 atom 120 type 1 force = 0.00130113 -0.00027786 -0.00016210 atom 121 type 1 force = -0.00221807 -0.00019356 0.00013992 atom 122 type 1 force = 0.00130448 -0.00036670 -0.00003266 atom 123 type 1 force = 0.00219601 0.00002515 0.00013372 atom 124 type 1 force = -0.00220402 0.00014459 0.00005612 atom 125 type 1 force = 0.00218524 -0.00016569 0.00005963 atom 126 type 1 force = 0.00220820 0.00016094 0.00013506 atom 127 type 1 force = -0.00127539 0.00032358 -0.00004908 atom 128 type 1 force = -0.00220819 -0.00006106 0.00012675 atom 129 type 1 force = -0.00346723 -0.00031767 -0.00004827 atom 130 type 1 force = 0.00337602 0.00030705 -0.00009755 atom 131 type 1 force = 0.00383291 0.00007316 -0.00032538 atom 132 type 1 force = -0.00390533 -0.00005744 -0.00030407 atom 133 type 1 force = 0.00521347 -0.00019342 -0.00079341 atom 134 type 1 force = -0.00525858 0.00018847 -0.00082786 atom 135 type 1 force = 0.00188888 -0.00020417 0.00047440 atom 136 type 1 force = -0.00530413 0.00000580 -0.00069401 atom 137 type 1 force = 0.00525741 0.00000110 -0.00067872 atom 138 type 1 force = -0.00194657 0.00020066 0.00054417 atom 139 type 1 force = -0.00328302 -0.00016787 -0.00088326 atom 140 type 1 force = 0.00323309 0.00016462 -0.00088102 atom 141 type 1 force = 0.00324920 -0.00000069 -0.00067194 atom 142 type 1 force = -0.00329586 0.00001166 -0.00068582 atom 143 type 1 force = 0.00234894 -0.00013400 0.00043968 atom 144 type 1 force = -0.00241262 0.00014754 0.00047977 atom 145 type 1 force = -0.00120466 0.00064448 -0.00234003 atom 146 type 1 force = 0.00126273 -0.00070296 -0.00228220 atom 147 type 1 force = -0.00092797 0.00030237 -0.00186953 atom 148 type 1 force = 0.00096308 -0.00036653 -0.00184552 atom 149 type 1 force = 0.00126531 0.00063121 -0.00047968 atom 150 type 1 force = -0.00127097 -0.00068209 -0.00044609 atom 151 type 1 force = -0.00097797 -0.00021854 0.00001467 atom 152 type 1 force = 0.00100568 0.00013508 0.00001055 atom 153 type 1 force = 0.00033967 -0.00016457 -0.00175805 atom 154 type 1 force = -0.00019732 0.00013852 -0.00173536 atom 155 type 1 force = 0.00020555 0.00037204 -0.00127820 atom 156 type 1 force = -0.00010375 -0.00040369 -0.00127007 atom 157 type 1 force = -0.00067023 0.00024950 -0.00040579 atom 158 type 1 force = 0.00066106 -0.00030214 -0.00035999 atom 159 type 1 force = 0.00061721 -0.00033055 0.00009679 atom 160 type 1 force = -0.00062333 0.00026936 0.00009116 atom 161 type 1 force = 0.00100520 -0.00194835 -0.00435004 atom 162 type 1 force = -0.00107897 0.00194976 -0.00443708 atom 163 type 1 force = -0.00146413 0.00065176 -0.00416883 atom 164 type 1 force = 0.00144555 -0.00067459 -0.00411158 atom 165 type 1 force = 0.00199565 0.00131440 -0.00407593 atom 166 type 1 force = -0.00206303 -0.00124881 -0.00413503 atom 167 type 1 force = 0.00322168 0.00111406 -0.00288584 atom 168 type 1 force = -0.00330954 -0.00098332 -0.00297500 atom 169 type 1 force = -0.00011407 0.00002680 0.00527245 atom 170 type 1 force = 0.00016340 -0.00033508 0.00415839 atom 171 type 1 force = -0.00033567 0.00030419 0.00415166 atom 172 type 1 force = -0.00006958 0.00000920 0.00485841 atom 173 type 1 force = -0.00003794 -0.00053357 0.00395059 atom 174 type 1 force = -0.00002507 0.00055409 0.00390033 atom 175 type 1 force = -0.00003735 0.00002117 0.00380335 atom 176 type 1 force = -0.00002257 0.00006021 0.00306653 atom 177 type 1 force = -0.00890258 -0.00232000 0.00055039 atom 178 type 1 force = 0.00909890 0.00214440 0.00062795 atom 179 type 1 force = -0.00857775 0.00196235 0.00192017 atom 180 type 1 force = -0.00859895 0.00182092 0.00176974 atom 181 type 1 force = 0.00872841 -0.00188406 0.00176321 atom 182 type 1 force = 0.00872813 -0.00195563 0.00195926 atom 183 type 1 force = -0.00904641 -0.00110863 0.00241232 atom 184 type 1 force = 0.00918471 0.00104414 0.00239030 atom 185 type 1 force = 0.00774580 0.00262737 0.00117578 atom 186 type 1 force = -0.00772073 -0.00265673 0.00125717 atom 187 type 1 force = -0.00777335 -0.00181075 0.00148520 atom 188 type 1 force = 0.00773150 0.00186092 0.00157479 atom 189 type 1 force = 0.00717627 -0.00219069 0.00364294 atom 190 type 1 force = -0.00717335 0.00201988 0.00366560 atom 191 type 1 force = 0.00589158 -0.00269921 0.00242075 atom 192 type 1 force = -0.00589696 0.00230956 0.00242576 atom 193 type 1 force = 0.01519615 -0.00108174 0.00334283 atom 194 type 1 force = 0.01388619 0.00099606 0.00247177 atom 195 type 1 force = -0.01544241 0.00105508 0.00337300 atom 196 type 1 force = -0.01415799 -0.00083259 0.00256119 atom 197 type 1 force = -0.01857413 -0.00215066 0.00209112 atom 198 type 1 force = 0.01848018 0.00219321 0.00190751 atom 199 type 1 force = 0.01661784 0.00059527 0.00325143 atom 200 type 1 force = -0.01681186 -0.00054801 0.00329349 atom 201 type 1 force = 0.01682613 -0.00087790 0.00399480 atom 202 type 1 force = -0.01695719 0.00093099 0.00388620 atom 203 type 1 force = -0.01628619 -0.00018550 -0.00002087 atom 204 type 1 force = 0.01614940 0.00045364 -0.00008949 atom 205 type 1 force = 0.01728795 -0.00203834 0.00657499 atom 206 type 1 force = -0.01718201 0.00203710 0.00658821 atom 207 type 1 force = 0.01767155 0.00002481 0.00475679 atom 208 type 1 force = -0.01763551 0.00024904 0.00479902 atom 209 type 1 force = 0.00113808 -0.00077552 -0.01074606 atom 210 type 1 force = -0.00096876 0.00089528 -0.01071815 atom 211 type 1 force = 0.00050034 0.00015915 -0.01097964 atom 212 type 1 force = -0.00034141 -0.00018507 -0.01100018 atom 213 type 1 force = -0.00211908 0.00392572 -0.01364822 atom 214 type 1 force = 0.00205032 -0.00388225 -0.01282624 atom 215 type 1 force = -0.00330613 0.00641106 -0.00688085 atom 216 type 1 force = 0.00332769 -0.00692728 -0.00677651 atom 217 type 1 force = 0.00146081 0.00237144 0.00522059 atom 218 type 1 force = -0.00113969 -0.00226370 0.00520601 atom 219 type 1 force = -0.00002709 -0.00110727 0.00121979 atom 220 type 1 force = 0.00029030 0.00076444 0.00127525 atom 221 type 1 force = 0.00206943 0.00073260 0.00888339 atom 222 type 1 force = -0.00196084 -0.00064866 0.00867198 atom 223 type 1 force = 0.00007628 -0.00063250 0.00700252 atom 224 type 1 force = -0.00003956 0.00060157 0.00701761 atom 225 type 1 force = 0.00041131 -0.00034858 0.01934277 atom 226 type 1 force = 0.00009402 -0.00008724 -0.00060935 atom 227 type 1 force = 0.00044468 0.00050484 -0.00229061 atom 228 type 1 force = -0.00084021 -0.00064278 -0.00217586 atom 229 type 1 force = 0.00004249 -0.00006821 -0.00032428 atom 230 type 1 force = 0.00000562 0.00006379 0.01028324 atom 231 type 1 force = 0.00347226 0.00705182 0.02121153 atom 232 type 1 force = -0.00323426 -0.00638363 0.02153462 atom 233 type 1 force = 0.00497302 -0.00409099 0.02335504 atom 234 type 1 force = -0.00504840 0.00392797 0.02333571 atom 235 type 1 force = 0.00156578 0.00847221 0.01793378 atom 236 type 1 force = -0.00177421 -0.00810371 0.01801935 atom 237 type 1 force = 0.00956512 -0.00107090 0.02186771 atom 238 type 1 force = -0.00955336 0.00099917 0.02189762 atom 239 type 1 force = 0.00081209 -0.00489152 0.01780973 atom 240 type 1 force = -0.00086291 0.00497917 0.01776189 atom 241 type 1 force = -0.03090318 0.01195975 0.02406930 atom 242 type 1 force = 0.03143729 -0.01231180 0.02250941 atom 243 type 1 force = 0.02740855 0.00423721 0.00782796 atom 244 type 1 force = -0.02733197 -0.00414403 0.00757147 atom 245 type 1 force = -0.03052227 0.00242798 0.00618290 atom 246 type 1 force = 0.03060392 -0.00229867 0.00608050 atom 247 type 1 force = 0.02964855 0.00106425 0.00774937 atom 248 type 1 force = -0.02956984 -0.00108745 0.00768444 atom 249 type 1 force = -0.03748481 -0.04271783 0.00510963 atom 250 type 1 force = 0.03760177 0.04251575 0.00483055 atom 251 type 1 force = 0.02669062 -0.00254192 0.00589601 atom 252 type 1 force = -0.02668248 0.00255735 0.00590554 atom 253 type 1 force = -0.03337868 -0.00165024 -0.01149795 atom 254 type 1 force = 0.03344449 0.00099254 -0.01146935 atom 255 type 1 force = -0.03742297 0.00624320 -0.01291066 atom 256 type 1 force = 0.03730362 -0.00626819 -0.01270028 atom 257 type 1 force = 0.00147235 0.01615425 0.00372796 atom 258 type 1 force = -0.00205708 -0.01556105 0.00479190 atom 259 type 1 force = -0.02222347 -0.01225840 0.01385009 atom 260 type 1 force = 0.02219103 0.01196812 0.01340175 atom 261 type 1 force = 0.03317605 0.00155720 -0.00829162 atom 262 type 1 force = -0.03295561 -0.00170878 -0.00836620 atom 263 type 1 force = -0.03414170 0.00119745 -0.00683601 atom 264 type 1 force = 0.03412999 -0.00130812 -0.00685409 atom 265 type 1 force = -0.01996487 -0.02608140 -0.06831378 atom 266 type 1 force = 0.01971468 0.02667852 -0.06711413 atom 267 type 1 force = 0.02288893 -0.00019643 -0.10118801 atom 268 type 1 force = -0.02310998 0.00023914 -0.10145250 atom 269 type 1 force = -0.02372270 0.00034694 -0.09948670 atom 270 type 1 force = 0.02372211 -0.00036094 -0.09956508 atom 271 type 1 force = -0.03319324 -0.00132946 -0.11119528 atom 272 type 1 force = 0.03314786 0.00119486 -0.11088246 atom 273 type 3 force = -0.00455945 -0.00077279 0.40716288 The ionic contribution to forces atom 1 type 2 force = 0.00001210 -0.49161750 -7.36551760 atom 2 type 2 force = 0.00001151 0.49162524 -7.36496056 atom 3 type 2 force = -0.00005551 -0.49163294 -7.36509208 atom 4 type 2 force = 0.00003185 0.49163205 -7.36545673 atom 5 type 2 force = -0.00003491 -0.49162794 -7.36551844 atom 6 type 2 force = 0.00001567 0.49164231 -7.36500053 atom 7 type 2 force = -0.00005853 -0.49160816 -7.36508405 atom 8 type 2 force = 0.00008615 0.49160400 -7.36548192 atom 9 type 2 force = 0.00034320 -0.49162239 -7.36517903 atom 10 type 2 force = 0.00025565 0.49159534 -7.36513024 atom 11 type 2 force = -0.00029623 0.49162965 -7.36507539 atom 12 type 2 force = -0.00029534 -0.49159366 -7.36521601 atom 13 type 2 force = -0.00000598 -0.49156852 -7.36553399 atom 14 type 2 force = -0.00001867 0.49157706 -7.36513001 atom 15 type 2 force = -0.00002709 -0.49160268 -7.36506441 atom 16 type 2 force = 0.00004964 0.49159231 -7.36557442 atom 17 type 2 force = -0.00025209 0.49158987 -7.36515404 atom 18 type 2 force = -0.00034300 -0.49161654 -7.36516884 atom 19 type 2 force = 0.00028975 0.49162253 -7.36511441 atom 20 type 2 force = 0.00030230 -0.49158643 -7.36522009 atom 21 type 2 force = -0.00002215 -0.49157330 -7.36552246 atom 22 type 2 force = 0.00004879 0.49157006 -7.36516199 atom 23 type 2 force = -0.00009346 -0.49156375 -7.36503539 atom 24 type 2 force = 0.00007345 0.49155034 -7.36559785 atom 25 type 2 force = -0.00026495 0.49155159 -7.36525784 atom 26 type 2 force = -0.00032300 -0.49158378 -7.36515890 atom 27 type 2 force = 0.00035469 -0.49155327 -7.36522546 atom 28 type 2 force = 0.00024284 0.49158450 -7.36523278 atom 29 type 2 force = -0.00023495 0.49155607 -7.36524118 atom 30 type 2 force = -0.00036128 -0.49153389 -7.36518692 atom 31 type 2 force = 0.00026606 0.49153023 -7.36530363 atom 32 type 2 force = 0.00032911 -0.49157124 -7.36515880 atom 33 type 1 force = -0.00159452 -0.00033997 -25.61969949 atom 34 type 1 force = -0.00016852 -0.00001170 -25.62241906 atom 35 type 1 force = -0.00155125 0.00035087 -25.61983782 atom 36 type 1 force = -0.00015985 0.00014450 -25.62245710 atom 37 type 1 force = 0.00164322 0.00012347 -25.61976412 atom 38 type 1 force = 0.00016863 -0.00020198 -25.61979688 atom 39 type 1 force = 0.00151613 -0.00006400 -25.61986222 atom 40 type 1 force = 0.00012718 0.00014305 -25.62001915 atom 41 type 1 force = -0.00162426 -0.00008017 -25.61973510 atom 42 type 1 force = -0.00009856 0.00005229 -25.62241679 atom 43 type 1 force = -0.00170674 0.00008942 -25.61946697 atom 44 type 1 force = -0.00010679 -0.00015976 -25.62229242 atom 45 type 1 force = 0.00161879 0.00037974 -25.61971874 atom 46 type 1 force = 0.00013857 0.00024308 -25.61978986 atom 47 type 1 force = 0.00178209 -0.00041762 -25.61949427 atom 48 type 1 force = 0.00018239 -0.00016900 -25.61938408 atom 49 type 1 force = -0.00359444 -0.00062977 -22.45226279 atom 50 type 1 force = 0.00334257 0.00016538 -22.45234798 atom 51 type 1 force = -0.00348023 0.00043199 -22.45205993 atom 52 type 1 force = 0.00328488 -0.00017960 -22.45206367 atom 53 type 1 force = 0.00000628 0.00023543 -22.44969252 atom 54 type 1 force = -0.00004084 -0.00129804 -22.44966157 atom 55 type 1 force = -0.00011783 -0.00064038 -22.44962644 atom 56 type 1 force = 0.00006577 0.00089537 -22.44961111 atom 57 type 1 force = -0.00353969 0.00003159 -22.45232263 atom 58 type 1 force = 0.00340167 0.00082689 -22.45225721 atom 59 type 1 force = -0.00367452 0.00038206 -22.45224579 atom 60 type 1 force = 0.00347903 -0.00057304 -22.45225444 atom 61 type 1 force = -0.00000731 0.00151292 -22.44964588 atom 62 type 1 force = -0.00005796 -0.00000965 -22.44967232 atom 63 type 1 force = 0.00015631 -0.00088119 -22.44914945 atom 64 type 1 force = -0.00020087 0.00064196 -22.44913939 atom 65 type 1 force = 0.01219181 -0.00033401 -18.65753159 atom 66 type 1 force = -0.01211771 0.00014085 -18.65749689 atom 67 type 1 force = 0.01231577 -0.00004092 -18.65790668 atom 68 type 1 force = -0.01226653 -0.00020388 -18.65770678 atom 69 type 1 force = 0.01199669 0.00019266 -18.65680059 atom 70 type 1 force = -0.01191620 -0.00038091 -18.65673314 atom 71 type 1 force = -0.01229568 0.00002971 -18.65672371 atom 72 type 1 force = 0.01237955 -0.00027659 -18.65662553 atom 73 type 1 force = -0.00768143 -0.00006081 -18.65380951 atom 74 type 1 force = 0.00794685 -0.00011845 -18.65378493 atom 75 type 1 force = -0.00681110 -0.00041538 -18.65316667 atom 76 type 1 force = 0.00704880 0.00018001 -18.65292986 atom 77 type 1 force = -0.00778483 -0.00008574 -18.65158586 atom 78 type 1 force = 0.00808162 -0.00011479 -18.65150925 atom 79 type 1 force = 0.00759034 -0.00037163 -18.65099797 atom 80 type 1 force = -0.00728393 0.00012846 -18.65086226 atom 81 type 1 force = 0.00006548 -0.00005029 -14.80762654 atom 82 type 1 force = -0.00027150 0.00040726 -14.80765134 atom 83 type 1 force = -0.00043035 0.00046596 -14.80868310 atom 84 type 1 force = 0.00022565 -0.00047806 -14.80850670 atom 85 type 1 force = 0.00041544 0.00206603 -14.80383632 atom 86 type 1 force = -0.00034527 -0.00164394 -14.80368750 atom 87 type 1 force = 0.00046833 0.00050056 -14.80198837 atom 88 type 1 force = -0.00042704 -0.00060010 -14.80159228 atom 89 type 1 force = 0.00414752 0.00113837 -14.77671061 atom 90 type 1 force = -0.00421585 -0.00072353 -14.77662436 atom 91 type 1 force = 0.00470076 0.00001227 -14.77795756 atom 92 type 1 force = 0.00427005 -0.00046619 -14.77637905 atom 93 type 1 force = -0.00480636 -0.00005569 -14.77769483 atom 94 type 1 force = -0.00437738 0.00085302 -14.77636107 atom 95 type 1 force = -0.00487847 0.00031587 -14.77670023 atom 96 type 1 force = 0.00480827 -0.00030916 -14.77649589 atom 97 type 1 force = -0.00001233 -0.00003459 -10.96309866 atom 98 type 1 force = -0.00009104 0.00168421 -10.96344036 atom 99 type 1 force = 0.00001694 -0.00176520 -10.96300167 atom 100 type 1 force = 0.00001436 -0.00009976 -10.96590494 atom 101 type 1 force = 0.00008334 0.00000465 -10.95624942 atom 102 type 1 force = 0.00000747 -0.00011796 -10.95415380 atom 103 type 1 force = 0.00050288 0.00012812 -10.95004644 atom 104 type 1 force = -0.00044439 -0.00018389 -10.94928596 atom 105 type 1 force = 0.00125032 -0.00016748 -10.91193006 atom 106 type 1 force = -0.00138283 0.00015925 -10.91179323 atom 107 type 1 force = 0.00268161 0.00139349 -10.91135809 atom 108 type 1 force = -0.00283203 -0.00148678 -10.91069447 atom 109 type 1 force = -0.00315404 0.00068157 -10.91031941 atom 110 type 1 force = 0.00353946 -0.00063475 -10.91229143 atom 111 type 1 force = -0.00359675 0.00042317 -10.91227574 atom 112 type 1 force = 0.00310854 -0.00072667 -10.90989050 atom 113 type 1 force = 0.00240134 -0.00216986 -7.08412965 atom 114 type 1 force = -0.00221211 0.00278834 -7.08408751 atom 115 type 1 force = -0.00530638 0.00173577 -7.07754202 atom 116 type 1 force = 0.00534663 -0.00136996 -7.07726177 atom 117 type 1 force = 0.00363713 0.00358583 -7.07947282 atom 118 type 1 force = 0.00413993 -0.00295671 -7.08251304 atom 119 type 1 force = -0.00408970 0.00280143 -7.08275354 atom 120 type 1 force = -0.00358239 -0.00399589 -7.07889988 atom 121 type 1 force = -0.00621659 0.00216502 -7.07896111 atom 122 type 1 force = -0.00312275 -0.00153383 -7.07726035 atom 123 type 1 force = 0.00592233 0.00522324 -7.07872349 atom 124 type 1 force = -0.00680435 0.00168612 -7.08446222 atom 125 type 1 force = 0.00692341 -0.00180999 -7.08409247 atom 126 type 1 force = 0.00634131 -0.00228260 -7.07829603 atom 127 type 1 force = 0.00326150 0.00134463 -7.07650148 atom 128 type 1 force = -0.00589919 -0.00541253 -7.07839512 atom 129 type 1 force = -0.03224614 0.00267855 -3.22459953 atom 130 type 1 force = 0.03167831 -0.00245148 -3.22347479 atom 131 type 1 force = 0.03715247 0.00277773 -3.22916306 atom 132 type 1 force = -0.03775586 -0.00282452 -3.22952171 atom 133 type 1 force = 0.03473970 0.00524894 -3.22466679 atom 134 type 1 force = -0.03454253 -0.00506333 -3.22375641 atom 135 type 1 force = 0.02580530 0.00326443 -3.21661926 atom 136 type 1 force = -0.03225652 0.00536873 -3.23709837 atom 137 type 1 force = 0.03244387 -0.00533415 -3.23743838 atom 138 type 1 force = -0.02623879 -0.00315283 -3.21501165 atom 139 type 1 force = -0.02629057 0.00572032 -3.22224619 atom 140 type 1 force = 0.02622536 -0.00563815 -3.22184026 atom 141 type 1 force = 0.02359213 0.00573958 -3.23497106 atom 142 type 1 force = -0.02340374 -0.00561221 -3.23457385 atom 143 type 1 force = 0.03127088 -0.00316982 -3.21894814 atom 144 type 1 force = -0.03178698 0.00322187 -3.21909164 atom 145 type 1 force = -0.01005777 0.01394796 0.54516439 atom 146 type 1 force = 0.01042058 -0.01401610 0.54800330 atom 147 type 1 force = -0.01700974 -0.00710974 0.52857005 atom 148 type 1 force = 0.01714249 0.00662449 0.53049423 atom 149 type 1 force = 0.01047277 0.01364483 0.58107584 atom 150 type 1 force = -0.01036563 -0.01391633 0.58137794 atom 151 type 1 force = -0.01683424 0.00763477 0.56450463 atom 152 type 1 force = 0.01711981 -0.00791558 0.56584202 atom 153 type 1 force = 0.00116849 0.00454249 0.69279051 atom 154 type 1 force = -0.00128651 -0.00444219 0.69386883 atom 155 type 1 force = -0.00029493 -0.00315935 0.69545667 atom 156 type 1 force = -0.00015398 0.00295999 0.69561243 atom 157 type 1 force = -0.00004075 0.01547051 0.71778165 atom 158 type 1 force = 0.00077297 -0.01572439 0.71859096 atom 159 type 1 force = 0.00018754 0.01196878 0.69052152 atom 160 type 1 force = 0.00080253 -0.01212221 0.69048129 atom 161 type 1 force = -0.01404560 0.01903370 4.37394374 atom 162 type 1 force = 0.01415947 -0.01854922 4.37578018 atom 163 type 1 force = 0.01192874 0.02377943 4.37600411 atom 164 type 1 force = -0.01203572 -0.02391854 4.37437555 atom 165 type 1 force = -0.02119157 0.00339557 4.35788489 atom 166 type 1 force = 0.02087471 -0.00300580 4.36003330 atom 167 type 1 force = 0.00645292 0.00026232 4.42422535 atom 168 type 1 force = -0.00672343 -0.00021996 4.42539193 atom 169 type 1 force = -0.00125617 0.00003428 4.59835090 atom 170 type 1 force = 0.00050323 0.01284622 4.58728876 atom 171 type 1 force = -0.00298344 -0.01277951 4.58749407 atom 172 type 1 force = -0.00130623 0.00008674 4.58719725 atom 173 type 1 force = 0.00005868 0.03384498 4.57127337 atom 174 type 1 force = 0.00132364 -0.03340658 4.57060052 atom 175 type 1 force = 0.00093123 0.00035493 4.52921968 atom 176 type 1 force = 0.00058303 -0.00005792 4.61556313 atom 177 type 1 force = 0.00393200 -0.01443521 8.36628812 atom 178 type 1 force = -0.00466476 0.01335195 8.36992624 atom 179 type 1 force = -0.00454111 0.04321662 8.35046401 atom 180 type 1 force = -0.00846353 -0.01966251 8.34709942 atom 181 type 1 force = 0.00703100 0.01926100 8.35074193 atom 182 type 1 force = 0.00358873 -0.04243099 8.35423521 atom 183 type 1 force = -0.01942454 -0.00670411 8.33429078 atom 184 type 1 force = 0.01767044 0.00672311 8.33752117 atom 185 type 1 force = -0.05934557 0.07564614 8.32180158 atom 186 type 1 force = 0.06177036 -0.07467205 8.32409409 atom 187 type 1 force = 0.05748004 0.05716772 8.32215193 atom 188 type 1 force = -0.05592538 -0.05702050 8.31961680 atom 189 type 1 force = -0.07736167 -0.00669179 8.27434344 atom 190 type 1 force = 0.07978288 0.00632283 8.27844679 atom 191 type 1 force = -0.04388944 -0.01172785 8.41544212 atom 192 type 1 force = 0.04541443 0.00851889 8.41784363 atom 193 type 1 force = 0.14194805 0.03444304 12.17851598 atom 194 type 1 force = 0.16912968 -0.03205122 12.23267736 atom 195 type 1 force = -0.14674421 -0.03284503 12.18446549 atom 196 type 1 force = -0.17329341 0.03160300 12.23885394 atom 197 type 1 force = -0.29083331 0.08378762 12.05078703 atom 198 type 1 force = 0.29461132 -0.08071711 12.05533319 atom 199 type 1 force = 0.15409358 -0.03004879 12.25154800 atom 200 type 1 force = -0.15919960 0.03049087 12.25671553 atom 201 type 1 force = 0.19443558 0.02920896 12.32857721 atom 202 type 1 force = -0.19714913 -0.02878227 12.33002502 atom 203 type 1 force = -0.22047482 -0.06843341 12.23412174 atom 204 type 1 force = 0.22120388 0.06721533 12.24184502 atom 205 type 1 force = 0.32559771 0.07602560 12.12013158 atom 206 type 1 force = -0.32186621 -0.07503360 12.11368228 atom 207 type 1 force = 0.26354391 -0.06069658 12.31700435 atom 208 type 1 force = -0.25949339 0.06119803 12.31868884 atom 209 type 1 force = 0.00049457 0.03754552 15.57007823 atom 210 type 1 force = -0.00649436 -0.03721911 15.56978922 atom 211 type 1 force = -0.00858653 -0.04172996 15.62348087 atom 212 type 1 force = 0.00513699 0.04065795 15.62461643 atom 213 type 1 force = -0.03010152 0.24565186 15.14453016 atom 214 type 1 force = 0.04444087 -0.24327552 15.14282778 atom 215 type 1 force = 0.00722104 -0.12574997 15.56148814 atom 216 type 1 force = -0.00118727 0.11950911 15.57156904 atom 217 type 1 force = -0.18315105 0.12718562 16.48158669 atom 218 type 1 force = 0.18373158 -0.12176257 16.49355975 atom 219 type 1 force = -0.09833436 -0.09313296 16.59512457 atom 220 type 1 force = 0.09731994 0.08799820 16.60568983 atom 221 type 1 force = -0.22914288 -0.10744324 16.63907694 atom 222 type 1 force = 0.22462918 0.10603923 16.65163622 atom 223 type 1 force = -0.10537734 0.07922858 16.79917684 atom 224 type 1 force = 0.10638134 -0.07878342 16.80341868 atom 225 type 1 force = 0.02021092 0.01079495 17.92836709 atom 226 type 1 force = -0.00568623 0.00052828 19.11907467 atom 227 type 1 force = -0.01058447 -0.07063454 19.16262654 atom 228 type 1 force = 0.00149266 0.07040425 19.16404854 atom 229 type 1 force = -0.00220810 -0.00076683 19.22451641 atom 230 type 1 force = 0.00336649 -0.00254318 19.12487162 atom 231 type 1 force = 0.04953798 -0.37396195 18.94658661 atom 232 type 1 force = -0.03399625 0.36678305 18.96197687 atom 233 type 1 force = -0.48447071 -0.10400849 20.77796624 atom 234 type 1 force = 0.47240566 0.10765884 20.80229257 atom 235 type 1 force = -0.25192658 -0.02514155 21.01499842 atom 236 type 1 force = 0.24368515 0.01978828 21.03101364 atom 237 type 1 force = -0.21679743 0.27492208 21.05674770 atom 238 type 1 force = 0.21659974 -0.27003562 21.06466189 atom 239 type 1 force = -0.12634005 -0.17248865 21.17758227 atom 240 type 1 force = 0.12545400 0.16962291 21.18133567 atom 241 type 1 force = -2.72378340 0.21171156 22.80246864 atom 242 type 1 force = 2.73148103 -0.17608131 22.89247463 atom 243 type 1 force = 1.29269080 -0.09448310 24.48834415 atom 244 type 1 force = -1.30258010 0.09193000 24.49360479 atom 245 type 1 force = -1.20646611 0.00335856 24.44945653 atom 246 type 1 force = 1.18973814 0.00001912 24.44517117 atom 247 type 1 force = 1.31187977 0.13989185 24.50126043 atom 248 type 1 force = -1.31944698 -0.13525038 24.50364441 atom 249 type 1 force = -1.84519217 0.51224297 24.32883758 atom 250 type 1 force = 1.86219924 -0.50375187 24.33329108 atom 251 type 1 force = 1.37724341 -0.03919165 24.53535373 atom 252 type 1 force = -1.38110377 0.03803872 24.53583628 atom 253 type 1 force = -1.77047828 -0.60784030 24.34635252 atom 254 type 1 force = 1.77273785 0.58612807 24.36063013 atom 255 type 1 force = -1.66082294 0.00975593 24.50538942 atom 256 type 1 force = 1.66496775 -0.01618359 24.50901432 atom 257 type 1 force = -1.96073050 -1.53359006 24.66450783 atom 258 type 1 force = 1.99263863 1.49244356 24.79660683 atom 259 type 1 force = -1.24736074 0.21792280 26.46938585 atom 260 type 1 force = 1.25762004 -0.22345120 26.47021213 atom 261 type 1 force = 1.12808191 -0.08073182 26.49433168 atom 262 type 1 force = -1.14206728 0.07779363 26.49829873 atom 263 type 1 force = -1.21837182 -0.06265722 26.55815828 atom 264 type 1 force = 1.21322184 0.06226161 26.55764189 atom 265 type 1 force = 2.73835086 -2.29916344 26.87733671 atom 266 type 1 force = -2.65624425 2.36402781 26.86607217 atom 267 type 1 force = -1.04284459 -0.10232786 28.37792678 atom 268 type 1 force = 1.02833289 0.10645366 28.37761562 atom 269 type 1 force = 1.12465394 -0.07592460 28.41777217 atom 270 type 1 force = -1.13084953 0.07365603 28.41804370 atom 271 type 1 force = 1.29443324 0.26449028 28.47369099 atom 272 type 1 force = -1.28874353 -0.27550708 28.47505725 atom 273 type 3 force = -0.08756570 -0.02447045 71.68255058 The local contribution to forces atom 1 type 2 force = -0.00000849 0.46081086 7.33912491 atom 2 type 2 force = -0.00001346 -0.46082244 7.33857423 atom 3 type 2 force = 0.00006178 0.46083065 7.33870841 atom 4 type 2 force = -0.00003302 -0.46082489 7.33906272 atom 5 type 2 force = 0.00003223 0.46083020 7.33912819 atom 6 type 2 force = -0.00000817 -0.46085046 7.33861470 atom 7 type 2 force = 0.00005567 0.46081492 7.33870168 atom 8 type 2 force = -0.00008256 -0.46080839 7.33908466 atom 9 type 2 force = -0.00033071 0.46082510 7.33874527 atom 10 type 2 force = -0.00023965 -0.46080007 7.33870730 atom 11 type 2 force = 0.00028126 -0.46083101 7.33864370 atom 12 type 2 force = 0.00028349 0.46080007 7.33879067 atom 13 type 2 force = 0.00000293 0.46077975 7.33914645 atom 14 type 2 force = 0.00002620 -0.46079209 7.33875507 atom 15 type 2 force = 0.00002585 0.46081839 7.33868786 atom 16 type 2 force = -0.00004747 -0.46080320 7.33919110 atom 17 type 2 force = 0.00024589 -0.46080929 7.33872476 atom 18 type 2 force = 0.00033224 0.46082875 7.33873733 atom 19 type 2 force = -0.00028115 -0.46083750 7.33867654 atom 20 type 2 force = -0.00029010 0.46080162 7.33879648 atom 21 type 2 force = 0.00002270 0.46078948 7.33914379 atom 22 type 2 force = -0.00004942 -0.46079226 7.33879222 atom 23 type 2 force = 0.00010086 0.46078481 7.33866434 atom 24 type 2 force = -0.00007704 -0.46076863 7.33921886 atom 25 type 2 force = 0.00025635 -0.46077588 7.33884097 atom 26 type 2 force = 0.00031699 0.46080688 7.33873018 atom 27 type 2 force = -0.00034350 0.46077918 7.33880616 atom 28 type 2 force = -0.00023053 -0.46080475 7.33880928 atom 29 type 2 force = 0.00022617 -0.46078411 7.33882092 atom 30 type 2 force = 0.00034768 0.46076285 7.33877829 atom 31 type 2 force = -0.00025196 -0.46076046 7.33889268 atom 32 type 2 force = -0.00031092 0.46079566 7.33874262 atom 33 type 1 force = 0.00166146 0.00027952 25.54101574 atom 34 type 1 force = 0.00018145 -0.00000920 25.54373216 atom 35 type 1 force = 0.00164562 -0.00031665 25.54113261 atom 36 type 1 force = 0.00017621 -0.00015969 25.54375392 atom 37 type 1 force = -0.00174595 -0.00009274 25.54107257 atom 38 type 1 force = -0.00020396 0.00019247 25.54112196 atom 39 type 1 force = -0.00162271 0.00000046 25.54115410 atom 40 type 1 force = -0.00015350 -0.00015599 25.54133067 atom 41 type 1 force = 0.00170031 0.00005945 25.54106471 atom 42 type 1 force = 0.00010545 -0.00002319 25.54374792 atom 43 type 1 force = 0.00181958 -0.00003063 25.54075141 atom 44 type 1 force = 0.00011194 0.00017678 25.54358492 atom 45 type 1 force = -0.00171052 -0.00031047 25.54105029 atom 46 type 1 force = -0.00016719 -0.00022356 25.54113312 atom 47 type 1 force = -0.00193129 0.00039276 25.54077560 atom 48 type 1 force = -0.00022048 0.00018864 25.54070380 atom 49 type 1 force = 0.00299847 0.00067673 22.43789155 atom 50 type 1 force = -0.00273191 -0.00014280 22.43797524 atom 51 type 1 force = 0.00287099 -0.00044188 22.43766672 atom 52 type 1 force = -0.00266523 0.00016694 22.43766998 atom 53 type 1 force = -0.00065984 -0.00025736 22.43529172 atom 54 type 1 force = 0.00073833 0.00139061 22.43527008 atom 55 type 1 force = -0.00053485 0.00069917 22.43518101 atom 56 type 1 force = 0.00061440 -0.00097209 22.43516787 atom 57 type 1 force = 0.00294688 -0.00008343 22.43795163 atom 58 type 1 force = -0.00278813 -0.00090446 22.43788700 atom 59 type 1 force = 0.00309102 -0.00041195 22.43788284 atom 60 type 1 force = -0.00287397 0.00058237 22.43789208 atom 61 type 1 force = -0.00065774 -0.00163225 22.43525390 atom 62 type 1 force = 0.00074581 0.00000355 22.43527744 atom 63 type 1 force = -0.00076147 0.00093479 22.43472119 atom 64 type 1 force = 0.00084532 -0.00070750 22.43471415 atom 65 type 1 force = -0.01329884 0.00042169 18.66119734 atom 66 type 1 force = 0.01321303 -0.00019134 18.66116569 atom 67 type 1 force = -0.01341913 0.00003625 18.66155097 atom 68 type 1 force = 0.01335749 0.00022401 18.66134872 atom 69 type 1 force = -0.01294265 -0.00022941 18.66047806 atom 70 type 1 force = 0.01284796 0.00045389 18.66040828 atom 71 type 1 force = 0.01324803 -0.00002877 18.66036384 atom 72 type 1 force = -0.01334778 0.00029212 18.66026080 atom 73 type 1 force = 0.00874411 0.00015250 18.65732428 atom 74 type 1 force = -0.00903413 0.00005957 18.65730668 atom 75 type 1 force = 0.00779792 0.00044684 18.65666459 atom 76 type 1 force = -0.00805945 -0.00020281 18.65642770 atom 77 type 1 force = 0.00874955 0.00002446 18.65496899 atom 78 type 1 force = -0.00907833 0.00021044 18.65489172 atom 79 type 1 force = -0.00856019 0.00040115 18.65438743 atom 80 type 1 force = 0.00822198 -0.00014926 18.65424802 atom 81 type 1 force = -0.00012743 0.00013091 14.80829206 atom 82 type 1 force = 0.00036230 -0.00052831 14.80832399 atom 83 type 1 force = 0.00052347 -0.00046891 14.80935476 atom 84 type 1 force = -0.00028858 0.00046760 14.80917590 atom 85 type 1 force = -0.00053725 -0.00228505 14.80452237 atom 86 type 1 force = 0.00048251 0.00181938 14.80435260 atom 87 type 1 force = -0.00055110 -0.00061842 14.80257229 atom 88 type 1 force = 0.00052402 0.00071670 14.80216991 atom 89 type 1 force = -0.00429907 -0.00131156 14.77709680 atom 90 type 1 force = 0.00438065 0.00085155 14.77700088 atom 91 type 1 force = -0.00483232 0.00002834 14.77838866 atom 92 type 1 force = -0.00451478 0.00057916 14.77676808 atom 93 type 1 force = 0.00495331 0.00000596 14.77812110 atom 94 type 1 force = 0.00464001 -0.00100910 14.77676121 atom 95 type 1 force = 0.00510116 -0.00031657 14.77711669 atom 96 type 1 force = -0.00501077 0.00029007 14.77690946 atom 97 type 1 force = 0.00001428 0.00006021 10.96518204 atom 98 type 1 force = 0.00009371 -0.00169594 10.96546977 atom 99 type 1 force = -0.00001000 0.00179430 10.96502318 atom 100 type 1 force = -0.00001327 0.00010407 10.96788054 atom 101 type 1 force = -0.00008521 0.00002917 10.95764599 atom 102 type 1 force = -0.00000363 0.00011974 10.95553540 atom 103 type 1 force = -0.00054515 -0.00009748 10.95129027 atom 104 type 1 force = 0.00049226 0.00015410 10.95051396 atom 105 type 1 force = -0.00087936 0.00018878 10.91158890 atom 106 type 1 force = 0.00103543 -0.00012539 10.91143991 atom 107 type 1 force = -0.00235517 -0.00144856 10.91097366 atom 108 type 1 force = 0.00252739 0.00155334 10.91029263 atom 109 type 1 force = 0.00287753 -0.00074638 10.90991029 atom 110 type 1 force = -0.00327086 0.00063022 10.91184583 atom 111 type 1 force = 0.00334211 -0.00041075 10.91181988 atom 112 type 1 force = -0.00281350 0.00080900 10.90948353 atom 113 type 1 force = -0.00126599 0.00241415 7.08447167 atom 114 type 1 force = 0.00104610 -0.00308459 7.08443168 atom 115 type 1 force = 0.00724518 -0.00188624 7.07756399 atom 116 type 1 force = -0.00728257 0.00148921 7.07727888 atom 117 type 1 force = -0.00254545 -0.00378809 7.07955844 atom 118 type 1 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0.09414002 -16.59620033 atom 220 type 1 force = -0.09760105 -0.08869736 -16.60682981 atom 221 type 1 force = 0.22737371 0.10680938 -16.64705833 atom 222 type 1 force = -0.22296657 -0.10548796 -16.65942824 atom 223 type 1 force = 0.10538415 -0.07868806 -16.80548902 atom 224 type 1 force = -0.10642065 0.07827673 -16.80973757 atom 225 type 1 force = -0.02057147 -0.01048047 -17.94568749 atom 226 type 1 force = 0.00560132 -0.00045362 -19.11857349 atom 227 type 1 force = 0.01019870 0.07018577 -19.16063118 atom 228 type 1 force = -0.00075461 -0.06984128 -19.16216261 atom 229 type 1 force = 0.00216784 0.00082081 -19.22427124 atom 230 type 1 force = -0.00337228 0.00249095 -19.13402236 atom 231 type 1 force = -0.05262374 0.36768449 -18.96544903 atom 232 type 1 force = 0.03688095 -0.36106483 -18.98113629 atom 233 type 1 force = 0.48007725 0.10754340 -20.79864952 atom 234 type 1 force = -0.46796738 -0.11105804 -20.82294793 atom 235 type 1 force = 0.25059399 0.01772884 -21.03088864 atom 236 type 1 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0.00001200 0.00042029 atom 66 type 1 force = 0.00013292 -0.00000647 0.00042023 atom 67 type 1 force = -0.00013430 -0.00000130 0.00041501 atom 68 type 1 force = 0.00013397 0.00000321 0.00041400 atom 69 type 1 force = -0.00011624 -0.00000572 0.00042183 atom 70 type 1 force = 0.00011405 0.00001013 0.00042165 atom 71 type 1 force = 0.00011902 -0.00000077 0.00041446 atom 72 type 1 force = -0.00011986 0.00000262 0.00041432 atom 73 type 1 force = 0.00012750 0.00001292 0.00040340 atom 74 type 1 force = -0.00013034 -0.00000902 0.00040515 atom 75 type 1 force = 0.00011881 0.00000414 0.00039861 atom 76 type 1 force = -0.00012264 -0.00000535 0.00040039 atom 77 type 1 force = 0.00011602 -0.00000849 0.00038855 atom 78 type 1 force = -0.00011899 0.00001394 0.00038978 atom 79 type 1 force = -0.00011637 0.00000525 0.00038844 atom 80 type 1 force = 0.00011304 -0.00000433 0.00038685 atom 81 type 1 force = -0.00001017 0.00001070 0.00012675 atom 82 type 1 force = 0.00001670 -0.00001368 0.00012687 atom 83 type 1 force = 0.00001724 0.00000118 0.00012437 atom 84 type 1 force = -0.00001029 -0.00000016 0.00012454 atom 85 type 1 force = -0.00001890 -0.00002421 0.00012457 atom 86 type 1 force = 0.00002242 0.00002167 0.00012152 atom 87 type 1 force = -0.00001244 -0.00001330 0.00010922 atom 88 type 1 force = 0.00001702 0.00001449 0.00010734 atom 89 type 1 force = -0.00002289 -0.00001834 0.00005061 atom 90 type 1 force = 0.00002745 0.00001480 0.00004940 atom 91 type 1 force = -0.00001989 0.00000479 0.00005155 atom 92 type 1 force = -0.00003746 0.00001389 0.00004977 atom 93 type 1 force = 0.00002460 -0.00000512 0.00005127 atom 94 type 1 force = 0.00004318 -0.00001538 0.00005019 atom 95 type 1 force = 0.00003778 0.00000059 0.00004942 atom 96 type 1 force = -0.00003220 -0.00000079 0.00004843 atom 97 type 1 force = 0.00000207 0.00000442 0.00019698 atom 98 type 1 force = 0.00000125 0.00000009 0.00019186 atom 99 type 1 force = 0.00000160 0.00000418 0.00019212 atom 100 type 1 force = 0.00000175 0.00000119 0.00018637 atom 101 type 1 force = 0.00000175 0.00000678 0.00010931 atom 102 type 1 force = 0.00000135 0.00000175 0.00011348 atom 103 type 1 force = -0.00000317 0.00000637 0.00009712 atom 104 type 1 force = 0.00000639 -0.00000402 0.00009616 atom 105 type 1 force = 0.00004118 0.00000490 -0.00006662 atom 106 type 1 force = -0.00003378 0.00000512 -0.00006993 atom 107 type 1 force = 0.00003495 -0.00000791 -0.00006749 atom 108 type 1 force = -0.00003036 0.00001138 -0.00006792 atom 109 type 1 force = -0.00002685 -0.00000632 -0.00006981 atom 110 type 1 force = 0.00002977 0.00000187 -0.00007368 atom 111 type 1 force = -0.00002567 0.00000086 -0.00007413 atom 112 type 1 force = 0.00003081 0.00001089 -0.00006808 atom 113 type 1 force = 0.00018973 0.00003043 0.00010747 atom 114 type 1 force = -0.00019235 -0.00003278 0.00010659 atom 115 type 1 force = 0.00031790 -0.00001557 0.00005547 atom 116 type 1 force = -0.00031332 0.00001714 0.00005408 atom 117 type 1 force = 0.00018225 -0.00002220 0.00006722 atom 118 type 1 force = 0.00020401 0.00003323 0.00007360 atom 119 type 1 force = -0.00020565 -0.00002801 0.00007335 atom 120 type 1 force = -0.00018366 0.00002821 0.00006469 atom 121 type 1 force = 0.00031118 0.00002305 0.00002881 atom 122 type 1 force = -0.00018330 0.00004061 0.00004944 atom 123 type 1 force = -0.00030753 -0.00000215 0.00003020 atom 124 type 1 force = 0.00030971 -0.00001489 0.00003862 atom 125 type 1 force = -0.00030507 0.00001886 0.00003770 atom 126 type 1 force = -0.00030947 -0.00001766 0.00002878 atom 127 type 1 force = 0.00018095 -0.00003418 0.00005155 atom 128 type 1 force = 0.00030947 0.00000625 0.00002945 atom 129 type 1 force = 0.00035419 0.00004510 -0.00006236 atom 130 type 1 force = -0.00034603 -0.00004420 -0.00005701 atom 131 type 1 force = -0.00039335 -0.00000815 -0.00003016 atom 132 type 1 force = 0.00040280 0.00000848 -0.00003138 atom 133 type 1 force = -0.00052805 0.00002749 0.00002474 atom 134 type 1 force = 0.00053516 -0.00002447 0.00002867 atom 135 type 1 force = -0.00018451 0.00002980 -0.00011226 atom 136 type 1 force = 0.00054151 -0.00000018 0.00001858 atom 137 type 1 force = -0.00053484 0.00000148 0.00001599 atom 138 type 1 force = 0.00018982 -0.00002936 -0.00011808 atom 139 type 1 force = 0.00032591 0.00002364 0.00004198 atom 140 type 1 force = -0.00031770 -0.00002237 0.00004314 atom 141 type 1 force = -0.00032184 0.00000074 0.00002229 atom 142 type 1 force = 0.00032789 -0.00000168 0.00002509 atom 143 type 1 force = -0.00023207 0.00001900 -0.00010284 atom 144 type 1 force = 0.00024027 -0.00001871 -0.00010759 atom 145 type 1 force = 0.00016440 -0.00006396 0.00030098 atom 146 type 1 force = -0.00017118 0.00006790 0.00029603 atom 147 type 1 force = 0.00012936 -0.00003557 0.00024916 atom 148 type 1 force = -0.00013405 0.00004250 0.00024669 atom 149 type 1 force = -0.00016635 -0.00006350 0.00011743 atom 150 type 1 force = 0.00016992 0.00006999 0.00011455 atom 151 type 1 force = 0.00013085 0.00002608 0.00006084 atom 152 type 1 force = -0.00013407 -0.00001604 0.00006042 atom 153 type 1 force = -0.00004137 0.00002219 0.00020212 atom 154 type 1 force = 0.00002336 -0.00001716 0.00019799 atom 155 type 1 force = -0.00002242 -0.00004135 0.00012990 atom 156 type 1 force = 0.00000972 0.00004674 0.00012857 atom 157 type 1 force = 0.00009136 -0.00002042 0.00000487 atom 158 type 1 force = -0.00008893 0.00002742 -0.00000146 atom 159 type 1 force = -0.00008373 0.00003825 -0.00005445 atom 160 type 1 force = 0.00008464 -0.00002959 -0.00005462 atom 161 type 1 force = -0.00010131 0.00026783 0.00052661 atom 162 type 1 force = 0.00010826 -0.00026860 0.00053564 atom 163 type 1 force = 0.00014845 -0.00008888 0.00050177 atom 164 type 1 force = -0.00014589 0.00009354 0.00049509 atom 165 type 1 force = -0.00020161 -0.00017695 0.00048347 atom 166 type 1 force = 0.00020709 0.00017094 0.00048977 atom 167 type 1 force = -0.00032777 -0.00015541 0.00033319 atom 168 type 1 force = 0.00033649 0.00013673 0.00034391 atom 169 type 1 force = 0.00001023 -0.00000314 -0.00059654 atom 170 type 1 force = -0.00002080 0.00005340 -0.00046617 atom 171 type 1 force = 0.00003906 -0.00004686 -0.00046643 atom 172 type 1 force = 0.00000666 0.00000038 -0.00052827 atom 173 type 1 force = 0.00000474 0.00007128 -0.00040277 atom 174 type 1 force = 0.00000469 -0.00007322 -0.00039636 atom 175 type 1 force = 0.00000454 -0.00000143 -0.00037238 atom 176 type 1 force = 0.00000266 -0.00000847 -0.00029223 atom 177 type 1 force = 0.00111268 0.00024111 0.00003473 atom 178 type 1 force = -0.00113437 -0.00022403 0.00002863 atom 179 type 1 force = 0.00107641 -0.00017770 -0.00011752 atom 180 type 1 force = 0.00107361 -0.00019343 -0.00010321 atom 181 type 1 force = -0.00108958 0.00020092 -0.00010177 atom 182 type 1 force = -0.00109362 0.00018067 -0.00012159 atom 183 type 1 force = 0.00112139 0.00010858 -0.00017261 atom 184 type 1 force = -0.00113481 -0.00010070 -0.00017054 atom 185 type 1 force = -0.00097554 -0.00024920 -0.00003764 atom 186 type 1 force = 0.00097390 0.00025353 -0.00004836 atom 187 type 1 force = 0.00097952 0.00019040 -0.00007638 atom 188 type 1 force = -0.00097431 -0.00019642 -0.00008802 atom 189 type 1 force = -0.00091609 0.00021460 -0.00033634 atom 190 type 1 force = 0.00091684 -0.00019631 -0.00034004 atom 191 type 1 force = -0.00077109 0.00027245 -0.00021773 atom 192 type 1 force = 0.00076983 -0.00023355 -0.00022180 atom 193 type 1 force = -0.00184143 0.00016383 -0.00034950 atom 194 type 1 force = -0.00169861 -0.00013337 -0.00026008 atom 195 type 1 force = 0.00187618 -0.00015674 -0.00035660 atom 196 type 1 force = 0.00173598 0.00011189 -0.00027488 atom 197 type 1 force = 0.00210712 0.00029289 -0.00028459 atom 198 type 1 force = -0.00209046 -0.00029830 -0.00026775 atom 199 type 1 force = -0.00194626 -0.00008464 -0.00043326 atom 200 type 1 force = 0.00197266 0.00007809 -0.00043807 atom 201 type 1 force = -0.00196760 0.00012204 -0.00053147 atom 202 type 1 force = 0.00198836 -0.00012840 -0.00052139 atom 203 type 1 force = 0.00181826 0.00002994 -0.00008323 atom 204 type 1 force = -0.00179855 -0.00006919 -0.00007412 atom 205 type 1 force = -0.00207144 0.00026966 -0.00081972 atom 206 type 1 force = 0.00205732 -0.00026707 -0.00081737 atom 207 type 1 force = -0.00206931 0.00000944 -0.00058834 atom 208 type 1 force = 0.00206267 -0.00005056 -0.00059109 atom 209 type 1 force = -0.00006875 0.00009511 0.00123159 atom 210 type 1 force = 0.00004576 -0.00010946 0.00122860 atom 211 type 1 force = 0.00001413 -0.00002692 0.00126813 atom 212 type 1 force = -0.00003189 0.00002669 0.00127189 atom 213 type 1 force = 0.00020025 -0.00041972 0.00165488 atom 214 type 1 force = -0.00019723 0.00041576 0.00156291 atom 215 type 1 force = 0.00033536 -0.00066889 0.00081788 atom 216 type 1 force = -0.00034190 0.00070907 0.00079721 atom 217 type 1 force = -0.00017362 -0.00021617 -0.00060774 atom 218 type 1 force = 0.00013421 0.00020654 -0.00060249 atom 219 type 1 force = -0.00002562 0.00009901 -0.00015271 atom 220 type 1 force = -0.00001053 -0.00006459 -0.00015366 atom 221 type 1 force = -0.00030613 -0.00010877 -0.00090919 atom 222 type 1 force = 0.00029480 0.00009980 -0.00088938 atom 223 type 1 force = -0.00008165 0.00009008 -0.00070063 atom 224 type 1 force = 0.00007117 -0.00008957 -0.00070350 atom 225 type 1 force = -0.00004808 0.00003791 -0.00203454 atom 226 type 1 force = -0.00001377 0.00000652 0.00010201 atom 227 type 1 force = -0.00004652 -0.00006552 0.00029515 atom 228 type 1 force = 0.00008324 0.00007689 0.00028309 atom 229 type 1 force = -0.00000575 0.00000542 0.00007077 atom 230 type 1 force = -0.00000494 -0.00001129 -0.00113340 atom 231 type 1 force = -0.00037897 -0.00077216 -0.00234720 atom 232 type 1 force = 0.00033938 0.00066864 -0.00238459 atom 233 type 1 force = -0.00057689 0.00055781 -0.00267030 atom 234 type 1 force = 0.00060239 -0.00053709 -0.00267343 atom 235 type 1 force = -0.00023718 -0.00106925 -0.00203394 atom 236 type 1 force = 0.00025110 0.00102306 -0.00203162 atom 237 type 1 force = -0.00112419 0.00009178 -0.00245622 atom 238 type 1 force = 0.00112682 -0.00008196 -0.00245382 atom 239 type 1 force = -0.00010605 0.00064585 -0.00196799 atom 240 type 1 force = 0.00010371 -0.00066233 -0.00195913 atom 241 type 1 force = 0.00383882 -0.00191452 -0.00276092 atom 242 type 1 force = -0.00390879 0.00196037 -0.00259772 atom 243 type 1 force = -0.00349955 -0.00021598 -0.00086728 atom 244 type 1 force = 0.00348972 0.00020509 -0.00083907 atom 245 type 1 force = 0.00384605 -0.00002141 -0.00069892 atom 246 type 1 force = -0.00385344 0.00000571 -0.00068866 atom 247 type 1 force = -0.00375535 0.00014845 -0.00088306 atom 248 type 1 force = 0.00374369 -0.00014374 -0.00087284 atom 249 type 1 force = 0.00446183 0.00513887 -0.00056735 atom 250 type 1 force = -0.00447835 -0.00512149 -0.00053922 atom 251 type 1 force = -0.00341323 0.00003246 -0.00065545 atom 252 type 1 force = 0.00340946 -0.00003439 -0.00065836 atom 253 type 1 force = 0.00399325 0.00087661 0.00118123 atom 254 type 1 force = -0.00399884 -0.00076993 0.00117081 atom 255 type 1 force = 0.00453744 -0.00110197 0.00134786 atom 256 type 1 force = -0.00453020 0.00111163 0.00132247 atom 257 type 1 force = -0.00031245 -0.00180594 -0.00068620 atom 258 type 1 force = 0.00039703 0.00174241 -0.00070371 atom 259 type 1 force = 0.00218572 0.00120564 -0.00155802 atom 260 type 1 force = -0.00217347 -0.00117083 -0.00151435 atom 261 type 1 force = -0.00362434 -0.00016990 0.00085089 atom 262 type 1 force = 0.00360597 0.00019137 0.00085367 atom 263 type 1 force = 0.00372983 -0.00015133 0.00066764 atom 264 type 1 force = -0.00372916 0.00016990 0.00066850 atom 265 type 1 force = 0.00176263 0.00251848 0.00682698 atom 266 type 1 force = -0.00171560 -0.00257894 0.00669554 atom 267 type 1 force = -0.00207801 0.00000482 0.01019305 atom 268 type 1 force = 0.00210484 -0.00000514 0.01021887 atom 269 type 1 force = 0.00219024 -0.00003326 0.01000626 atom 270 type 1 force = -0.00219613 0.00003651 0.01001607 atom 271 type 1 force = 0.00326978 0.00022187 0.01132602 atom 272 type 1 force = -0.00327078 -0.00021427 0.01129058 atom 273 type 3 force = -0.00074715 -0.00055481 -0.00570028 The Hubbard contrib. to forces atom 1 type 2 force = 0.00000000 0.00000000 0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 0.00000000 atom 3 type 2 force = 0.00000000 0.00000000 0.00000000 atom 4 type 2 force = 0.00000000 0.00000000 0.00000000 atom 5 type 2 force = 0.00000000 0.00000000 0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 0.00000000 atom 7 type 2 force = 0.00000000 0.00000000 0.00000000 atom 8 type 2 force = 0.00000000 0.00000000 0.00000000 atom 9 type 2 force = 0.00000000 0.00000000 0.00000000 atom 10 type 2 force = 0.00000000 0.00000000 0.00000000 atom 11 type 2 force = 0.00000000 0.00000000 0.00000000 atom 12 type 2 force = 0.00000000 0.00000000 0.00000000 atom 13 type 2 force = 0.00000000 0.00000000 0.00000000 atom 14 type 2 force = 0.00000000 0.00000000 0.00000000 atom 15 type 2 force = 0.00000000 0.00000000 0.00000000 atom 16 type 2 force = 0.00000000 0.00000000 0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 0.00000000 atom 18 type 2 force = 0.00000000 0.00000000 0.00000000 atom 19 type 2 force = 0.00000000 0.00000000 0.00000000 atom 20 type 2 force = 0.00000000 0.00000000 0.00000000 atom 21 type 2 force = 0.00000000 0.00000000 0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 0.00000000 atom 23 type 2 force = 0.00000000 0.00000000 0.00000000 atom 24 type 2 force = 0.00000000 0.00000000 0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 0.00000000 atom 26 type 2 force = 0.00000000 0.00000000 0.00000000 atom 27 type 2 force = 0.00000000 0.00000000 0.00000000 atom 28 type 2 force = 0.00000000 0.00000000 0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 0.00000000 atom 30 type 2 force = 0.00000000 0.00000000 0.00000000 atom 31 type 2 force = 0.00000000 0.00000000 0.00000000 atom 32 type 2 force = 0.00000000 0.00000000 0.00000000 atom 33 type 1 force = 0.00000000 0.00000000 0.00000000 atom 34 type 1 force = 0.00000000 0.00000000 0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 0.00000000 atom 36 type 1 force = 0.00000000 0.00000000 0.00000000 atom 37 type 1 force = 0.00000000 0.00000000 0.00000000 atom 38 type 1 force = 0.00000000 0.00000000 0.00000000 atom 39 type 1 force = 0.00000000 0.00000000 0.00000000 atom 40 type 1 force = 0.00000000 0.00000000 0.00000000 atom 41 type 1 force = 0.00000000 0.00000000 0.00000000 atom 42 type 1 force = 0.00000000 0.00000000 0.00000000 atom 43 type 1 force = 0.00000000 0.00000000 0.00000000 atom 44 type 1 force = 0.00000000 0.00000000 0.00000000 atom 45 type 1 force = 0.00000000 0.00000000 0.00000000 atom 46 type 1 force = 0.00000000 0.00000000 0.00000000 atom 47 type 1 force = 0.00000000 0.00000000 0.00000000 atom 48 type 1 force = 0.00000000 0.00000000 0.00000000 atom 49 type 1 force = 0.00000000 0.00000000 0.00000000 atom 50 type 1 force = 0.00000000 0.00000000 0.00000000 atom 51 type 1 force = 0.00000000 0.00000000 0.00000000 atom 52 type 1 force = 0.00000000 0.00000000 0.00000000 atom 53 type 1 force = 0.00000000 0.00000000 0.00000000 atom 54 type 1 force = 0.00000000 0.00000000 0.00000000 atom 55 type 1 force = 0.00000000 0.00000000 0.00000000 atom 56 type 1 force = 0.00000000 0.00000000 0.00000000 atom 57 type 1 force = 0.00000000 0.00000000 0.00000000 atom 58 type 1 force = 0.00000000 0.00000000 0.00000000 atom 59 type 1 force = 0.00000000 0.00000000 0.00000000 atom 60 type 1 force = 0.00000000 0.00000000 0.00000000 atom 61 type 1 force = 0.00000000 0.00000000 0.00000000 atom 62 type 1 force = 0.00000000 0.00000000 0.00000000 atom 63 type 1 force = 0.00000000 0.00000000 0.00000000 atom 64 type 1 force = 0.00000000 0.00000000 0.00000000 atom 65 type 1 force = 0.00000000 0.00000000 0.00000000 atom 66 type 1 force = 0.00000000 0.00000000 0.00000000 atom 67 type 1 force = 0.00000000 0.00000000 0.00000000 atom 68 type 1 force = 0.00000000 0.00000000 0.00000000 atom 69 type 1 force = 0.00000000 0.00000000 0.00000000 atom 70 type 1 force = 0.00000000 0.00000000 0.00000000 atom 71 type 1 force = 0.00000000 0.00000000 0.00000000 atom 72 type 1 force = 0.00000000 0.00000000 0.00000000 atom 73 type 1 force = 0.00000000 0.00000000 0.00000000 atom 74 type 1 force = 0.00000000 0.00000000 0.00000000 atom 75 type 1 force = 0.00000000 0.00000000 0.00000000 atom 76 type 1 force = 0.00000000 0.00000000 0.00000000 atom 77 type 1 force = 0.00000000 0.00000000 0.00000000 atom 78 type 1 force = 0.00000000 0.00000000 0.00000000 atom 79 type 1 force = 0.00000000 0.00000000 0.00000000 atom 80 type 1 force = 0.00000000 0.00000000 0.00000000 atom 81 type 1 force = 0.00000000 0.00000000 0.00000000 atom 82 type 1 force = 0.00000000 0.00000000 0.00000000 atom 83 type 1 force = 0.00000000 0.00000000 0.00000000 atom 84 type 1 force = 0.00000000 0.00000000 0.00000000 atom 85 type 1 force = 0.00000000 0.00000000 0.00000000 atom 86 type 1 force = 0.00000000 0.00000000 0.00000000 atom 87 type 1 force = 0.00000000 0.00000000 0.00000000 atom 88 type 1 force = 0.00000000 0.00000000 0.00000000 atom 89 type 1 force = 0.00000000 0.00000000 0.00000000 atom 90 type 1 force = 0.00000000 0.00000000 0.00000000 atom 91 type 1 force = 0.00000000 0.00000000 0.00000000 atom 92 type 1 force = 0.00000000 0.00000000 0.00000000 atom 93 type 1 force = 0.00000000 0.00000000 0.00000000 atom 94 type 1 force = 0.00000000 0.00000000 0.00000000 atom 95 type 1 force = 0.00000000 0.00000000 0.00000000 atom 96 type 1 force = 0.00000000 0.00000000 0.00000000 atom 97 type 1 force = 0.00000000 0.00000000 0.00000000 atom 98 type 1 force = 0.00000000 0.00000000 0.00000000 atom 99 type 1 force = 0.00000000 0.00000000 0.00000000 atom 100 type 1 force = 0.00000000 0.00000000 0.00000000 atom 101 type 1 force = 0.00000000 0.00000000 0.00000000 atom 102 type 1 force = 0.00000000 0.00000000 0.00000000 atom 103 type 1 force = 0.00000000 0.00000000 0.00000000 atom 104 type 1 force = 0.00000000 0.00000000 0.00000000 atom 105 type 1 force = 0.00000000 0.00000000 0.00000000 atom 106 type 1 force = 0.00000000 0.00000000 0.00000000 atom 107 type 1 force = 0.00000000 0.00000000 0.00000000 atom 108 type 1 force = 0.00000000 0.00000000 0.00000000 atom 109 type 1 force = 0.00000000 0.00000000 0.00000000 atom 110 type 1 force = 0.00000000 0.00000000 0.00000000 atom 111 type 1 force = 0.00000000 0.00000000 0.00000000 atom 112 type 1 force = 0.00000000 0.00000000 0.00000000 atom 113 type 1 force = 0.00000000 0.00000000 0.00000000 atom 114 type 1 force = 0.00000000 0.00000000 0.00000000 atom 115 type 1 force = 0.00000000 0.00000000 0.00000000 atom 116 type 1 force = 0.00000000 0.00000000 0.00000000 atom 117 type 1 force = 0.00000000 0.00000000 0.00000000 atom 118 type 1 force = 0.00000000 0.00000000 0.00000000 atom 119 type 1 force = 0.00000000 0.00000000 0.00000000 atom 120 type 1 force = 0.00000000 0.00000000 0.00000000 atom 121 type 1 force = 0.00000000 0.00000000 0.00000000 atom 122 type 1 force = 0.00000000 0.00000000 0.00000000 atom 123 type 1 force = 0.00000000 0.00000000 0.00000000 atom 124 type 1 force = 0.00000000 0.00000000 0.00000000 atom 125 type 1 force = 0.00000000 0.00000000 0.00000000 atom 126 type 1 force = 0.00000000 0.00000000 0.00000000 atom 127 type 1 force = 0.00000000 0.00000000 0.00000000 atom 128 type 1 force = 0.00000000 0.00000000 0.00000000 atom 129 type 1 force = 0.00000000 0.00000000 0.00000000 atom 130 type 1 force = 0.00000000 0.00000000 0.00000000 atom 131 type 1 force = 0.00000000 0.00000000 0.00000000 atom 132 type 1 force = 0.00000000 0.00000000 0.00000000 atom 133 type 1 force = 0.00000000 0.00000000 0.00000000 atom 134 type 1 force = 0.00000000 0.00000000 0.00000000 atom 135 type 1 force = 0.00000000 0.00000000 0.00000000 atom 136 type 1 force = 0.00000000 0.00000000 0.00000000 atom 137 type 1 force = 0.00000000 0.00000000 0.00000000 atom 138 type 1 force = 0.00000000 0.00000000 0.00000000 atom 139 type 1 force = 0.00000000 0.00000000 0.00000000 atom 140 type 1 force = 0.00000000 0.00000000 0.00000000 atom 141 type 1 force = 0.00000000 0.00000000 0.00000000 atom 142 type 1 force = 0.00000000 0.00000000 0.00000000 atom 143 type 1 force = 0.00000000 0.00000000 0.00000000 atom 144 type 1 force = 0.00000000 0.00000000 0.00000000 atom 145 type 1 force = 0.00000000 0.00000000 0.00000000 atom 146 type 1 force = 0.00000000 0.00000000 0.00000000 atom 147 type 1 force = 0.00000000 0.00000000 0.00000000 atom 148 type 1 force = 0.00000000 0.00000000 0.00000000 atom 149 type 1 force = 0.00000000 0.00000000 0.00000000 atom 150 type 1 force = 0.00000000 0.00000000 0.00000000 atom 151 type 1 force = 0.00000000 0.00000000 0.00000000 atom 152 type 1 force = 0.00000000 0.00000000 0.00000000 atom 153 type 1 force = 0.00000000 0.00000000 0.00000000 atom 154 type 1 force = 0.00000000 0.00000000 0.00000000 atom 155 type 1 force = 0.00000000 0.00000000 0.00000000 atom 156 type 1 force = 0.00000000 0.00000000 0.00000000 atom 157 type 1 force = 0.00000000 0.00000000 0.00000000 atom 158 type 1 force = 0.00000000 0.00000000 0.00000000 atom 159 type 1 force = 0.00000000 0.00000000 0.00000000 atom 160 type 1 force = 0.00000000 0.00000000 0.00000000 atom 161 type 1 force = 0.00000000 0.00000000 0.00000000 atom 162 type 1 force = 0.00000000 0.00000000 0.00000000 atom 163 type 1 force = 0.00000000 0.00000000 0.00000000 atom 164 type 1 force = 0.00000000 0.00000000 0.00000000 atom 165 type 1 force = 0.00000000 0.00000000 0.00000000 atom 166 type 1 force = 0.00000000 0.00000000 0.00000000 atom 167 type 1 force = 0.00000000 0.00000000 0.00000000 atom 168 type 1 force = 0.00000000 0.00000000 0.00000000 atom 169 type 1 force = 0.00000000 0.00000000 0.00000000 atom 170 type 1 force = 0.00000000 0.00000000 0.00000000 atom 171 type 1 force = 0.00000000 0.00000000 0.00000000 atom 172 type 1 force = 0.00000000 0.00000000 0.00000000 atom 173 type 1 force = 0.00000000 0.00000000 0.00000000 atom 174 type 1 force = 0.00000000 0.00000000 0.00000000 atom 175 type 1 force = 0.00000000 0.00000000 0.00000000 atom 176 type 1 force = 0.00000000 0.00000000 0.00000000 atom 177 type 1 force = 0.00000000 0.00000000 0.00000000 atom 178 type 1 force = 0.00000000 0.00000000 0.00000000 atom 179 type 1 force = 0.00000000 0.00000000 0.00000000 atom 180 type 1 force = 0.00000000 0.00000000 0.00000000 atom 181 type 1 force = 0.00000000 0.00000000 0.00000000 atom 182 type 1 force = 0.00000000 0.00000000 0.00000000 atom 183 type 1 force = 0.00000000 0.00000000 0.00000000 atom 184 type 1 force = 0.00000000 0.00000000 0.00000000 atom 185 type 1 force = 0.00000000 0.00000000 0.00000000 atom 186 type 1 force = 0.00000000 0.00000000 0.00000000 atom 187 type 1 force = 0.00000000 0.00000000 0.00000000 atom 188 type 1 force = 0.00000000 0.00000000 0.00000000 atom 189 type 1 force = 0.00000000 0.00000000 0.00000000 atom 190 type 1 force = 0.00000000 0.00000000 0.00000000 atom 191 type 1 force = 0.00000000 0.00000000 0.00000000 atom 192 type 1 force = 0.00000000 0.00000000 0.00000000 atom 193 type 1 force = 0.00000000 0.00000000 0.00000000 atom 194 type 1 force = 0.00000000 0.00000000 0.00000000 atom 195 type 1 force = 0.00000000 0.00000000 0.00000000 atom 196 type 1 force = 0.00000000 0.00000000 0.00000000 atom 197 type 1 force = 0.00000000 0.00000000 0.00000000 atom 198 type 1 force = 0.00000000 0.00000000 0.00000000 atom 199 type 1 force = 0.00000000 0.00000000 0.00000000 atom 200 type 1 force = 0.00000000 0.00000000 0.00000000 atom 201 type 1 force = 0.00000000 0.00000000 0.00000000 atom 202 type 1 force = 0.00000000 0.00000000 0.00000000 atom 203 type 1 force = 0.00000000 0.00000000 0.00000000 atom 204 type 1 force = 0.00000000 0.00000000 0.00000000 atom 205 type 1 force = 0.00000000 0.00000000 0.00000000 atom 206 type 1 force = 0.00000000 0.00000000 0.00000000 atom 207 type 1 force = 0.00000000 0.00000000 0.00000000 atom 208 type 1 force = 0.00000000 0.00000000 0.00000000 atom 209 type 1 force = 0.00000000 0.00000000 0.00000000 atom 210 type 1 force = 0.00000000 0.00000000 0.00000000 atom 211 type 1 force = 0.00000000 0.00000000 0.00000000 atom 212 type 1 force = 0.00000000 0.00000000 0.00000000 atom 213 type 1 force = 0.00000000 0.00000000 0.00000000 atom 214 type 1 force = 0.00000000 0.00000000 0.00000000 atom 215 type 1 force = 0.00000000 0.00000000 0.00000000 atom 216 type 1 force = 0.00000000 0.00000000 0.00000000 atom 217 type 1 force = 0.00000000 0.00000000 0.00000000 atom 218 type 1 force = 0.00000000 0.00000000 0.00000000 atom 219 type 1 force = 0.00000000 0.00000000 0.00000000 atom 220 type 1 force = 0.00000000 0.00000000 0.00000000 atom 221 type 1 force = 0.00000000 0.00000000 0.00000000 atom 222 type 1 force = 0.00000000 0.00000000 0.00000000 atom 223 type 1 force = 0.00000000 0.00000000 0.00000000 atom 224 type 1 force = 0.00000000 0.00000000 0.00000000 atom 225 type 1 force = 0.00000000 0.00000000 0.00000000 atom 226 type 1 force = 0.00000000 0.00000000 0.00000000 atom 227 type 1 force = 0.00000000 0.00000000 0.00000000 atom 228 type 1 force = 0.00000000 0.00000000 0.00000000 atom 229 type 1 force = 0.00000000 0.00000000 0.00000000 atom 230 type 1 force = 0.00000000 0.00000000 0.00000000 atom 231 type 1 force = 0.00000000 0.00000000 0.00000000 atom 232 type 1 force = 0.00000000 0.00000000 0.00000000 atom 233 type 1 force = 0.00000000 0.00000000 0.00000000 atom 234 type 1 force = 0.00000000 0.00000000 0.00000000 atom 235 type 1 force = 0.00000000 0.00000000 0.00000000 atom 236 type 1 force = 0.00000000 0.00000000 0.00000000 atom 237 type 1 force = 0.00000000 0.00000000 0.00000000 atom 238 type 1 force = 0.00000000 0.00000000 0.00000000 atom 239 type 1 force = 0.00000000 0.00000000 0.00000000 atom 240 type 1 force = 0.00000000 0.00000000 0.00000000 atom 241 type 1 force = 0.00000000 0.00000000 0.00000000 atom 242 type 1 force = 0.00000000 0.00000000 0.00000000 atom 243 type 1 force = 0.00000000 0.00000000 0.00000000 atom 244 type 1 force = 0.00000000 0.00000000 0.00000000 atom 245 type 1 force = 0.00000000 0.00000000 0.00000000 atom 246 type 1 force = 0.00000000 0.00000000 0.00000000 atom 247 type 1 force = 0.00000000 0.00000000 0.00000000 atom 248 type 1 force = 0.00000000 0.00000000 0.00000000 atom 249 type 1 force = 0.00000000 0.00000000 0.00000000 atom 250 type 1 force = 0.00000000 0.00000000 0.00000000 atom 251 type 1 force = 0.00000000 0.00000000 0.00000000 atom 252 type 1 force = 0.00000000 0.00000000 0.00000000 atom 253 type 1 force = 0.00000000 0.00000000 0.00000000 atom 254 type 1 force = 0.00000000 0.00000000 0.00000000 atom 255 type 1 force = 0.00000000 0.00000000 0.00000000 atom 256 type 1 force = 0.00000000 0.00000000 0.00000000 atom 257 type 1 force = 0.00000000 0.00000000 0.00000000 atom 258 type 1 force = 0.00000000 0.00000000 0.00000000 atom 259 type 1 force = 0.00000000 0.00000000 0.00000000 atom 260 type 1 force = 0.00000000 0.00000000 0.00000000 atom 261 type 1 force = 0.00000000 0.00000000 0.00000000 atom 262 type 1 force = 0.00000000 0.00000000 0.00000000 atom 263 type 1 force = 0.00000000 0.00000000 0.00000000 atom 264 type 1 force = 0.00000000 0.00000000 0.00000000 atom 265 type 1 force = 0.00000000 0.00000000 0.00000000 atom 266 type 1 force = 0.00000000 0.00000000 0.00000000 atom 267 type 1 force = 0.00000000 0.00000000 0.00000000 atom 268 type 1 force = 0.00000000 0.00000000 0.00000000 atom 269 type 1 force = 0.00000000 0.00000000 0.00000000 atom 270 type 1 force = 0.00000000 0.00000000 0.00000000 atom 271 type 1 force = 0.00000000 0.00000000 0.00000000 atom 272 type 1 force = 0.00000000 0.00000000 0.00000000 atom 273 type 3 force = 0.00000000 0.00000000 0.00000000 The SCF correction term to forces atom 1 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 3 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 4 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 5 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 6 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 7 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 8 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 9 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 10 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 11 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 12 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 13 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 14 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 15 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 16 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 17 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 18 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 19 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 20 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 21 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 22 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 23 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 24 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 25 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 26 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 27 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 28 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 29 type 2 force = 0.00000000 0.00000000 -0.00000000 atom 30 type 2 force = 0.00000000 -0.00000000 -0.00000000 atom 31 type 2 force = -0.00000000 0.00000000 -0.00000000 atom 32 type 2 force = -0.00000000 -0.00000000 -0.00000000 atom 33 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 34 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 35 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 36 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 37 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 38 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 39 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 40 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 41 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 42 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 43 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 44 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 45 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 46 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 47 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 48 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 49 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 50 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 51 type 1 force = 0.00000000 0.00000000 0.00000000 atom 52 type 1 force = -0.00000000 -0.00000000 0.00000000 atom 53 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 54 type 1 force = 0.00000000 -0.00000000 -0.00000000 atom 55 type 1 force = -0.00000000 -0.00000000 -0.00000000 atom 56 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 57 type 1 force = 0.00000000 -0.00000000 0.00000000 atom 58 type 1 force = -0.00000000 0.00000000 0.00000000 atom 59 type 1 force = 0.00000000 0.00000000 0.00000000 atom 60 type 1 force = -0.00000000 0.00000000 0.00000000 atom 61 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 62 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 63 type 1 force = -0.00000000 0.00000000 -0.00000000 atom 64 type 1 force = 0.00000000 0.00000000 -0.00000000 atom 65 type 1 force = -0.00000008 0.00000001 0.00000004 atom 66 type 1 force = 0.00000006 0.00000000 0.00000004 atom 67 type 1 force = -0.00000005 -0.00000002 0.00000001 atom 68 type 1 force = 0.00000007 0.00000001 0.00000003 atom 69 type 1 force = -0.00000006 -0.00000001 0.00000003 atom 70 type 1 force = 0.00000007 0.00000000 0.00000004 atom 71 type 1 force = 0.00000006 -0.00000002 0.00000003 atom 72 type 1 force = -0.00000007 0.00000001 0.00000004 atom 73 type 1 force = -0.00000008 0.00000002 0.00000001 atom 74 type 1 force = 0.00000008 -0.00000002 0.00000000 atom 75 type 1 force = -0.00000007 -0.00000002 -0.00000001 atom 76 type 1 force = 0.00000007 0.00000002 -0.00000001 atom 77 type 1 force = -0.00000009 -0.00000002 0.00000001 atom 78 type 1 force = 0.00000008 0.00000002 0.00000001 atom 79 type 1 force = 0.00000007 -0.00000002 -0.00000000 atom 80 type 1 force = -0.00000007 0.00000002 -0.00000000 atom 81 type 1 force = -0.00000000 0.00000001 -0.00000010 atom 82 type 1 force = -0.00000000 0.00000000 -0.00000011 atom 83 type 1 force = -0.00000001 -0.00000002 -0.00000010 atom 84 type 1 force = 0.00000002 0.00000001 -0.00000010 atom 85 type 1 force = -0.00000000 0.00000001 -0.00000005 atom 86 type 1 force = -0.00000001 -0.00000003 -0.00000005 atom 87 type 1 force = 0.00000000 -0.00000001 -0.00000006 atom 88 type 1 force = 0.00000000 0.00000002 -0.00000007 atom 89 type 1 force = -0.00000010 0.00000000 -0.00000005 atom 90 type 1 force = 0.00000010 -0.00000000 -0.00000005 atom 91 type 1 force = -0.00000009 -0.00000001 -0.00000009 atom 92 type 1 force = -0.00000009 0.00000000 -0.00000007 atom 93 type 1 force = 0.00000008 0.00000001 -0.00000007 atom 94 type 1 force = 0.00000010 0.00000001 -0.00000006 atom 95 type 1 force = 0.00000009 -0.00000002 -0.00000007 atom 96 type 1 force = -0.00000010 0.00000001 -0.00000007 atom 97 type 1 force = 0.00000001 0.00000001 -0.00000024 atom 98 type 1 force = -0.00000002 -0.00000001 -0.00000024 atom 99 type 1 force = 0.00000001 0.00000001 -0.00000025 atom 100 type 1 force = 0.00000000 -0.00000000 -0.00000024 atom 101 type 1 force = -0.00000001 0.00000000 -0.00000013 atom 102 type 1 force = 0.00000000 0.00000001 -0.00000015 atom 103 type 1 force = -0.00000001 -0.00000001 -0.00000013 atom 104 type 1 force = -0.00000001 0.00000001 -0.00000013 atom 105 type 1 force = -0.00000008 0.00000000 -0.00000013 atom 106 type 1 force = 0.00000009 -0.00000000 -0.00000014 atom 107 type 1 force = -0.00000006 0.00000000 -0.00000015 atom 108 type 1 force = 0.00000008 0.00000000 -0.00000015 atom 109 type 1 force = 0.00000009 -0.00000000 -0.00000013 atom 110 type 1 force = -0.00000009 -0.00000001 -0.00000016 atom 111 type 1 force = 0.00000008 0.00000000 -0.00000015 atom 112 type 1 force = -0.00000008 0.00000001 -0.00000013 atom 113 type 1 force = -0.00000009 0.00000001 -0.00000003 atom 114 type 1 force = 0.00000009 -0.00000001 -0.00000002 atom 115 type 1 force = -0.00000003 -0.00000001 -0.00000014 atom 116 type 1 force = 0.00000003 0.00000001 -0.00000013 atom 117 type 1 force = -0.00000005 -0.00000001 -0.00000003 atom 118 type 1 force = -0.00000006 0.00000001 -0.00000004 atom 119 type 1 force = 0.00000007 0.00000000 -0.00000004 atom 120 type 1 force = 0.00000008 0.00000001 -0.00000003 atom 121 type 1 force = -0.00000004 -0.00000001 -0.00000014 atom 122 type 1 force = 0.00000007 0.00000000 -0.00000001 atom 123 type 1 force = 0.00000001 -0.00000000 -0.00000014 atom 124 type 1 force = -0.00000002 0.00000001 -0.00000016 atom 125 type 1 force = 0.00000002 -0.00000002 -0.00000016 atom 126 type 1 force = 0.00000004 0.00000000 -0.00000014 atom 127 type 1 force = -0.00000009 -0.00000001 -0.00000002 atom 128 type 1 force = -0.00000003 0.00000001 -0.00000015 atom 129 type 1 force = 0.00000007 -0.00000002 0.00000013 atom 130 type 1 force = -0.00000007 0.00000002 0.00000012 atom 131 type 1 force = -0.00000003 0.00000001 0.00000010 atom 132 type 1 force = 0.00000004 0.00000000 0.00000011 atom 133 type 1 force = -0.00000005 -0.00000001 -0.00000001 atom 134 type 1 force = 0.00000005 0.00000000 -0.00000001 atom 135 type 1 force = -0.00000006 -0.00000001 0.00000015 atom 136 type 1 force = 0.00000002 -0.00000001 -0.00000001 atom 137 type 1 force = -0.00000004 0.00000001 -0.00000002 atom 138 type 1 force = 0.00000008 0.00000000 0.00000017 atom 139 type 1 force = 0.00000005 0.00000001 0.00000002 atom 140 type 1 force = -0.00000006 -0.00000001 0.00000002 atom 141 type 1 force = -0.00000006 0.00000001 0.00000001 atom 142 type 1 force = 0.00000008 -0.00000001 0.00000002 atom 143 type 1 force = -0.00000008 -0.00000002 0.00000016 atom 144 type 1 force = 0.00000005 0.00000002 0.00000015 atom 145 type 1 force = -0.00000008 -0.00000001 -0.00000001 atom 146 type 1 force = 0.00000007 0.00000001 -0.00000001 atom 147 type 1 force = -0.00000005 0.00000000 0.00000004 atom 148 type 1 force = 0.00000005 -0.00000000 0.00000004 atom 149 type 1 force = 0.00000007 0.00000001 -0.00000000 atom 150 type 1 force = -0.00000008 -0.00000001 0.00000000 atom 151 type 1 force = -0.00000005 0.00000002 0.00000004 atom 152 type 1 force = 0.00000005 -0.00000002 0.00000004 atom 153 type 1 force = -0.00000000 -0.00000002 0.00000008 atom 154 type 1 force = 0.00000001 0.00000001 0.00000009 atom 155 type 1 force = -0.00000002 0.00000000 0.00000012 atom 156 type 1 force = 0.00000003 0.00000000 0.00000010 atom 157 type 1 force = 0.00000001 -0.00000002 -0.00000005 atom 158 type 1 force = 0.00000000 0.00000002 -0.00000004 atom 159 type 1 force = -0.00000002 -0.00000000 0.00000004 atom 160 type 1 force = 0.00000002 0.00000000 0.00000004 atom 161 type 1 force = -0.00000007 -0.00000005 -0.00000005 atom 162 type 1 force = 0.00000006 0.00000004 -0.00000005 atom 163 type 1 force = 0.00000006 -0.00000002 -0.00000003 atom 164 type 1 force = -0.00000006 0.00000002 -0.00000003 atom 165 type 1 force = -0.00000004 0.00000001 0.00000002 atom 166 type 1 force = 0.00000004 -0.00000002 -0.00000000 atom 167 type 1 force = -0.00000012 0.00000001 -0.00000012 atom 168 type 1 force = 0.00000011 0.00000001 -0.00000011 atom 169 type 1 force = 0.00000000 0.00000000 -0.00000011 atom 170 type 1 force = 0.00000000 -0.00000003 -0.00000010 atom 171 type 1 force = -0.00000001 0.00000002 -0.00000009 atom 172 type 1 force = 0.00000000 0.00000000 -0.00000005 atom 173 type 1 force = -0.00000000 -0.00000006 -0.00000004 atom 174 type 1 force = 0.00000001 0.00000005 -0.00000002 atom 175 type 1 force = -0.00000001 0.00000001 0.00000001 atom 176 type 1 force = 0.00000000 0.00000001 -0.00000013 atom 177 type 1 force = 0.00000001 -0.00000001 -0.00000009 atom 178 type 1 force = -0.00000001 0.00000002 -0.00000009 atom 179 type 1 force = 0.00000003 -0.00000003 -0.00000008 atom 180 type 1 force = 0.00000002 0.00000008 -0.00000003 atom 181 type 1 force = -0.00000002 -0.00000007 -0.00000004 atom 182 type 1 force = -0.00000003 0.00000001 -0.00000008 atom 183 type 1 force = 0.00000002 -0.00000004 -0.00000001 atom 184 type 1 force = -0.00000000 0.00000004 -0.00000003 atom 185 type 1 force = -0.00000005 -0.00000002 0.00000009 atom 186 type 1 force = 0.00000004 0.00000001 0.00000009 atom 187 type 1 force = 0.00000004 -0.00000014 0.00000012 atom 188 type 1 force = -0.00000003 0.00000014 0.00000012 atom 189 type 1 force = -0.00000004 -0.00000005 0.00000013 atom 190 type 1 force = 0.00000003 0.00000005 0.00000013 atom 191 type 1 force = -0.00000006 -0.00000006 0.00000009 atom 192 type 1 force = 0.00000006 0.00000008 0.00000009 atom 193 type 1 force = 0.00000000 -0.00000005 0.00000005 atom 194 type 1 force = -0.00000001 0.00000004 0.00000009 atom 195 type 1 force = 0.00000001 0.00000004 0.00000005 atom 196 type 1 force = 0.00000001 -0.00000004 0.00000008 atom 197 type 1 force = 0.00000008 -0.00000004 0.00000021 atom 198 type 1 force = -0.00000010 0.00000002 0.00000021 atom 199 type 1 force = -0.00000003 0.00000003 0.00000007 atom 200 type 1 force = 0.00000003 -0.00000002 0.00000007 atom 201 type 1 force = -0.00000004 -0.00000002 0.00000006 atom 202 type 1 force = 0.00000004 0.00000002 0.00000006 atom 203 type 1 force = 0.00000007 0.00000007 0.00000028 atom 204 type 1 force = -0.00000006 -0.00000007 0.00000028 atom 205 type 1 force = -0.00000010 -0.00000001 0.00000017 atom 206 type 1 force = 0.00000011 0.00000003 0.00000017 atom 207 type 1 force = -0.00000009 0.00000007 0.00000023 atom 208 type 1 force = 0.00000009 -0.00000006 0.00000025 atom 209 type 1 force = -0.00000006 -0.00000004 -0.00000001 atom 210 type 1 force = 0.00000009 0.00000004 -0.00000001 atom 211 type 1 force = -0.00000001 0.00000003 0.00000004 atom 212 type 1 force = 0.00000001 -0.00000003 0.00000005 atom 213 type 1 force = 0.00000004 -0.00000001 -0.00000008 atom 214 type 1 force = -0.00000005 0.00000000 -0.00000008 atom 215 type 1 force = 0.00000006 0.00000002 0.00000017 atom 216 type 1 force = -0.00000006 -0.00000002 0.00000019 atom 217 type 1 force = 0.00000008 -0.00000003 -0.00000003 atom 218 type 1 force = -0.00000010 0.00000002 0.00000000 atom 219 type 1 force = 0.00000007 0.00000005 0.00000007 atom 220 type 1 force = -0.00000007 -0.00000005 0.00000007 atom 221 type 1 force = 0.00000007 -0.00000000 0.00000012 atom 222 type 1 force = -0.00000007 0.00000001 0.00000014 atom 223 type 1 force = 0.00000013 -0.00000002 0.00000023 atom 224 type 1 force = -0.00000012 0.00000003 0.00000022 atom 225 type 1 force = 0.00000000 -0.00000001 -0.00000023 atom 226 type 1 force = 0.00000000 0.00000000 -0.00000001 atom 227 type 1 force = 0.00000005 0.00000001 0.00000005 atom 228 type 1 force = -0.00000005 -0.00000001 0.00000006 atom 229 type 1 force = -0.00000000 0.00000000 0.00000009 atom 230 type 1 force = -0.00000000 -0.00000001 -0.00000002 atom 231 type 1 force = 0.00000005 -0.00000010 -0.00000023 atom 232 type 1 force = -0.00000006 0.00000012 -0.00000021 atom 233 type 1 force = -0.00000000 -0.00000010 -0.00000012 atom 234 type 1 force = 0.00000000 0.00000010 -0.00000010 atom 235 type 1 force = 0.00000001 0.00000009 -0.00000010 atom 236 type 1 force = -0.00000001 -0.00000010 -0.00000010 atom 237 type 1 force = 0.00000011 0.00000012 -0.00000008 atom 238 type 1 force = -0.00000010 -0.00000011 -0.00000008 atom 239 type 1 force = 0.00000010 -0.00000008 -0.00000003 atom 240 type 1 force = -0.00000010 0.00000008 -0.00000003 atom 241 type 1 force = -0.00000003 0.00000008 -0.00000012 atom 242 type 1 force = 0.00000004 -0.00000008 -0.00000013 atom 243 type 1 force = -0.00000002 -0.00000010 -0.00000010 atom 244 type 1 force = 0.00000002 0.00000010 -0.00000010 atom 245 type 1 force = -0.00000001 -0.00000008 -0.00000012 atom 246 type 1 force = -0.00000000 0.00000008 -0.00000012 atom 247 type 1 force = -0.00000003 -0.00000009 -0.00000008 atom 248 type 1 force = 0.00000002 0.00000010 -0.00000009 atom 249 type 1 force = -0.00000005 -0.00000001 -0.00000028 atom 250 type 1 force = 0.00000006 0.00000002 -0.00000028 atom 251 type 1 force = -0.00000003 0.00000012 -0.00000008 atom 252 type 1 force = 0.00000004 -0.00000012 -0.00000007 atom 253 type 1 force = -0.00000007 -0.00000015 -0.00000023 atom 254 type 1 force = 0.00000007 0.00000016 -0.00000024 atom 255 type 1 force = 0.00000004 0.00000007 -0.00000031 atom 256 type 1 force = -0.00000004 -0.00000009 -0.00000030 atom 257 type 1 force = 0.00000008 0.00000006 -0.00000019 atom 258 type 1 force = -0.00000008 -0.00000006 -0.00000018 atom 259 type 1 force = 0.00000008 0.00000007 -0.00000037 atom 260 type 1 force = -0.00000008 -0.00000008 -0.00000036 atom 261 type 1 force = -0.00000015 -0.00000003 -0.00000007 atom 262 type 1 force = 0.00000015 0.00000002 -0.00000007 atom 263 type 1 force = 0.00000022 -0.00000002 -0.00000005 atom 264 type 1 force = -0.00000022 0.00000001 -0.00000005 atom 265 type 1 force = 0.00000012 0.00000004 -0.00000007 atom 266 type 1 force = -0.00000013 -0.00000002 -0.00000007 atom 267 type 1 force = 0.00000003 0.00000000 -0.00000003 atom 268 type 1 force = -0.00000004 0.00000001 -0.00000003 atom 269 type 1 force = -0.00000005 0.00000001 -0.00000006 atom 270 type 1 force = 0.00000005 -0.00000000 -0.00000006 atom 271 type 1 force = 0.00000010 0.00000004 -0.00000019 atom 272 type 1 force = -0.00000011 -0.00000004 -0.00000018 atom 273 type 3 force = 0.00000001 -0.00000002 -0.00000041 Total force = 0.000162 Total SCF correction = 0.000002 Writing output data file ./calcforces_QE/step0000/initialization/initial_bassin/ref_conf//results/dbed.relax.save/ init_run : 76.14s CPU 81.29s WALL ( 1 calls) electrons : 3529.13s CPU 3666.29s WALL ( 1 calls) forces : 56.74s CPU 60.73s WALL ( 1 calls) Called by init_run: wfcinit : 54.33s CPU 57.86s WALL ( 1 calls) wfcinit:atom : 0.13s CPU 0.26s WALL ( 1 calls) wfcinit:wfcr : 52.13s CPU 52.90s WALL ( 1 calls) potinit : 6.49s CPU 6.95s WALL ( 1 calls) hinit0 : 11.87s CPU 12.06s WALL ( 1 calls) Called by electrons: c_bands : 2953.47s CPU 3012.50s WALL ( 33 calls) sum_band : 460.63s CPU 496.31s WALL ( 33 calls) v_of_rho : 11.63s CPU 11.96s WALL ( 33 calls) v_h : 0.79s CPU 0.83s WALL ( 33 calls) v_xc : 11.17s CPU 11.47s WALL ( 34 calls) newd : 44.28s CPU 73.44s WALL ( 33 calls) PAW_pot : 53.68s CPU 67.06s WALL ( 33 calls) mix_rho : 3.74s CPU 3.79s WALL ( 33 calls) Called by c_bands: init_us_2 : 31.92s CPU 32.60s WALL ( 67 calls) cegterg : 2825.12s CPU 2882.70s WALL ( 33 calls) Called by sum_band: sum_band:bec : 0.93s CPU 0.93s WALL ( 33 calls) addusdens : 52.07s CPU 83.54s WALL ( 33 calls) Called by *egterg: h_psi : 1684.73s CPU 1703.90s WALL ( 155 calls) s_psi : 482.43s CPU 485.88s WALL ( 155 calls) g_psi : 2.35s CPU 2.36s WALL ( 121 calls) cdiaghg : 313.19s CPU 315.15s WALL ( 153 calls) cegterg:over : 166.20s CPU 167.63s WALL ( 121 calls) cegterg:upda : 97.50s CPU 101.08s WALL ( 121 calls) cegterg:last : 59.63s CPU 59.78s WALL ( 33 calls) Called by h_psi: h_psi:calbec : 462.06s CPU 464.38s WALL ( 155 calls) vloc_psi : 738.63s CPU 746.18s WALL ( 155 calls) add_vuspsi : 481.27s CPU 484.63s WALL ( 155 calls) General routines calbec : 681.20s CPU 684.98s WALL ( 192 calls) fft : 6.44s CPU 6.97s WALL ( 375 calls) ffts : 0.51s CPU 0.54s WALL ( 33 calls) fftw : 757.90s CPU 766.04s WALL ( 111901 calls) Parallel routines fft_scatt_xy : 189.03s CPU 189.93s WALL ( 112309 calls) fft_scatt_yz : 153.48s CPU 159.25s WALL ( 112309 calls) PAW routines PAW_pot : 53.68s CPU 67.06s WALL ( 33 calls) PWSCF : 1h 1m CPU 1h 3m WALL This run was terminated on: 17:41:36 15Jul2020 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=